1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene

C75H94Cl4F5N5S — CID 158936684

IUPAC1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)c1c(Cl)cccc1Cl.CC(C)c1c(Cl)ncnc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1cccc(F)c1.CC(C)c1ccccc1F.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1cnccc1F.Cc1cncc(C(C)C)c1
InChIInChI=1S/C9H10Cl2.C9H10F2.2C9H11F.C9H13N.C8H10FN.C8H11N.C7H8Cl2N2.C7H10S/c2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-4-8(3)5-10-6-9;1-6(2)7-5-10-4-3-8(7)9;1-7(2)8-3-5-9-6-4-8;1-4(2)5-6(8)10-3-11-7(5)9;1-6(2)7-4-3-5-8-7/h2*3-6H,1-2H3;2*3-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-6H,1-2H3
InChIKeyJJSUAEBOIRLLEU-UHFFFAOYSA-N
MW1334.48 g/mol
LogP25.94
Rot. Bonds9

About 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene

1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene (PubChem CID 158936684) has the molecular formula C75H94Cl4F5N5S and a molecular weight of 1334.48 g/mol. Its IUPAC name is 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene.

Molecular Properties

Compound Name1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene
PubChem CID158936684
Molecular FormulaC75H94Cl4F5N5S
Molecular Weight1334.48 g/mol
Exact Mass1331.59
IUPAC Name1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene
SMILESCC(C)c1c(Cl)cccc1Cl.CC(C)c1c(Cl)ncnc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1cccc(F)c1.CC(C)c1ccccc1F.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1cnccc1F.Cc1cncc(C(C)C)c1
InChIInChI=1S/C9H10Cl2.C9H10F2.2C9H11F.C9H13N.C8H10FN.C8H11N.C7H8Cl2N2.C7H10S/c2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-4-8(3)5-10-6-9;1-6(2)7-5-10-4-3-8(7)9;1-7(2)8-3-5-9-6-4-8;1-4(2)5-6(8)10-3-11-7(5)9;1-6(2)7-4-3-5-8-7/h2*3-6H,1-2H3;2*3-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-6H,1-2H3
InChIKeyJJSUAEBOIRLLEU-UHFFFAOYSA-N
XLogP25.94
TPSA64.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms90
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.48
LogP ≤ 525.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene with MolForge

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Related Compounds

2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;5-fluoro-2-[3-(3-fluorophenyl)propyl]-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 157347805
2-[3-(3-chlorophenyl)propyl]-5-fluoro-4-[3-(2-piperidin-4-ylethyl)phenyl]pyrimidine;N-ethyl-N-[[3-[2-[3-[3-(trifluoromethyl)phenyl]propyl]pyrimidin-4-yl]phenyl]methyl]piperidin-4-amine;N-[[(3S)-piperidin-3-yl]methyl]-N-[[3-[2-(3-thiophen-2-ylpropyl)pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 161149606
2,5-Dimethylpyridine;4,5-dimethylpyrimidine;5-fluoro-2,3-dimethylpyridine;1-fluoro-4-methylbenzene;5-fluoro-2-methylpyridine;2-methyl-4-phenylpyrimidine;2-methyl-4-(trifluoromethyl)thiophene;bis(1,4-xylene)
CID 162240761
3-Chloro-5-methylpyridine;2,5-dimethylpyrimidin-4-amine;2-methyl-5-propan-2-ylpyrimidine;3-methylpyridine;3-methylthiophene;2,4,6-trimethylpyridine
CID 158281154
2-(2-Fluoro-4-propan-2-ylphenyl)-5-methylpyrimidine;2-(3-fluoro-4-propan-2-ylphenyl)pyrimidine;2-(5-fluoro-6-propan-2-yl-3-pyridinyl)pyrimidine;bis(5-methyl-2-(4-propan-2-ylphenyl)pyridine);5-methyl-2-propan-2-ylpyrimidine;2-propan-2-yl-5-pyrimidin-2-ylpyrimidine;2-(5-propan-2-ylthiophen-2-yl)pyrimidine
CID 158772248
1-Chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylpyrimidine;4,5-dimethylthiadiazole;4,5-dimethyl-1,3-thiazole;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;2,3,5-trimethylthiophene;1,2-xylene
CID 160670701
1-Chloro-2-propan-2-ylbenzene;1,3-dichloro-2-propan-2-ylbenzene;2,5-dimethyl-4-propan-2-ylpyridine;1-fluoro-2-propan-2-ylbenzene;methane;1-methyl-2-propan-2-ylbenzene;3-methyl-2-propan-2-ylpyridine;4-methyl-3-propan-2-ylpyridine;4-methyl-5-propan-2-ylpyrimidine
CID 161137240
1-Chloro-4-propan-2-ylbenzene;2-chloro-5-propan-2-ylpyridine;5-chloro-2-propan-2-ylpyridine;5-chloro-2-propan-2-ylpyrimidine;2-chloro-5-propan-2-ylthiophene;1-methyl-4-propan-2-ylbenzene
CID 161709370
1-Chloro-2-methylbenzene;1,3-dichloro-2-methylbenzene;3,5-dichloro-4-methylpyridine;1,3-difluoro-2-methylbenzene;4,5-dimethylpyrimidine;1-fluoro-2-methylbenzene;3-fluoro-4-methylpyridine;4-methylpyridine;1,2-xylene
CID 163448845
4-Tert-butylbenzonitrile;1-tert-butyl-4-chlorobenzene;4-tert-butyl-1-chloro-2-fluorobenzene;5-tert-butyl-2-chloro-3-fluoropyridine;5-tert-butyl-2-chloropyridine;5-tert-butyl-2-chloropyridine-3-carbonitrile;5-tert-butyl-2-chloropyrimidine;2-tert-butyl-5-chlorothiophene;4-tert-butyl-1,2-difluorobenzene;1-tert-butyl-4-fluorobenzene;4-tert-butyl-2-fluorobenzonitrile;5-tert-butyl-2-fluorobenzonitrile;5-tert-butyl-2-fluoropyridine;5-tert-butyl-3-fluoropyridine-2-carbonitrile;5-tert-butyl-2-methylpyridine;5-tert-butylpyridine-2-carbonitrile
CID 164058619

Frequently Asked Questions

What is the IUPAC name of 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
The IUPAC name of 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene (CID 158936684) is 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene.
What is the SMILES notation for 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
The canonical SMILES for 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene is CC(C)c1c(Cl)cccc1Cl.CC(C)c1c(Cl)ncnc1Cl.CC(C)c1c(F)cccc1F.CC(C)c1cccc(F)c1.CC(C)c1ccccc1F.CC(C)c1cccs1.CC(C)c1ccncc1.CC(C)c1cnccc1F.Cc1cncc(C(C)C)c1.
What is the InChIKey of 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
The InChIKey is JJSUAEBOIRLLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2.C9H10F2.2C9H11F.C9H13N.C8H10FN.C8H11N.C7H8Cl2N2.C7H10S/c2*1-6(2)9-7(10)4-3-5-8(9)11;1-7(2)8-4-3-5-9(10)6-8;1-7(2)8-5-3-4-6-9(8)10;1-7(2)9-4-8(3)5-10-6-9;1-6(2)7-5-10-4-3-8(7)9;1-7(2)8-3-5-9-6-4-8;1-4(2)5-6(8)10-3-11-7(5)9;1-6(2)7-4-3-5-8-7/h2*3-6H,1-2H3;2*3-7H,1-2H3;4-7H,1-3H3;3-6H,1-2H3;3-7H,1-2H3;3-4H,1-2H3;3-6H,1-2H3.
What are the key properties of 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene?
1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene has a molecular weight of 1334.48 g/mol, XLogP of 25.94, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dichloro-2-propan-2-ylbenzene;4,6-dichloro-5-propan-2-ylpyrimidine;1,3-difluoro-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;4-fluoro-3-propan-2-ylpyridine;3-methyl-5-propan-2-ylpyridine;4-propan-2-ylpyridine;2-propan-2-ylthiophene is sourced from PubChem (CID 158936684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).