1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene

C54H63F12N3O — CID 157384317

IUPAC1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)cc1F.CC(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccccn1.CC(C)c1cccnc1.COc1cc(F)c(C(C)C)cc1F
InChIInChI=1S/C10H10F4.C10H12F2O.C9H10F3N.C9H9F3.2C8H11N/c1-6(2)7-3-8(10(12,13)14)5-9(11)4-7;1-6(2)7-4-9(12)10(13-3)5-8(7)11;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-5(2)6-3-8(11)9(12)4-7(6)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;2*3-7H,1-2H3
InChIKeyBLGDKGQGVQBZRC-UHFFFAOYSA-N
MW998.09 g/mol
LogP17.93
Rot. Bonds7

About 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene

1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene (PubChem CID 157384317) has the molecular formula C54H63F12N3O and a molecular weight of 998.09 g/mol. Its IUPAC name is 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene
PubChem CID157384317
Molecular FormulaC54H63F12N3O
Molecular Weight998.09 g/mol
Exact Mass997.48
IUPAC Name1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene
SMILESCC(C)c1cc(F)c(F)cc1F.CC(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccccn1.CC(C)c1cccnc1.COc1cc(F)c(C(C)C)cc1F
InChIInChI=1S/C10H10F4.C10H12F2O.C9H10F3N.C9H9F3.2C8H11N/c1-6(2)7-3-8(10(12,13)14)5-9(11)4-7;1-6(2)7-4-9(12)10(13-3)5-8(7)11;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-5(2)6-3-8(11)9(12)4-7(6)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;2*3-7H,1-2H3
InChIKeyBLGDKGQGVQBZRC-UHFFFAOYSA-N
XLogP17.93
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500998.09
LogP ≤ 517.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene with MolForge

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Related Compounds

2-Methyl-3-({[3'-(Piperidin-4-Yl)[1,1'-Biphenyl]-4-Yl]oxy}methyl)pyridine
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CID 4105676
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
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3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
CID 66829595
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
4-{2-(6-Benzyl-3-pyridyl)-2-[3,4-di(difluoromethoxy)phenyl]ethyl}-1-pyridiniumolate
CID 44300777
3-(4-Trifluoromethoxybenzylidene)anabaseine
CID 46702380
3-(4-Difluoromethoxybenzylidene)anabaseine
CID 46702686
2-[[4-[5-Fluoro-2-(4-fluorophenyl)-3-pyridinyl]phenoxy]methyl]quinoline
CID 122196339
2-(4-Fluorophenyl)-4-(4-methoxyphenyl)-1,5-naphthyridine
CID 145949357
N-[2-(2,5-difluorophenyl)-4-pyridinyl]-7-(4-methoxyphenyl)quinolin-4-amine
CID 164614671

Frequently Asked Questions

What is the IUPAC name of 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene?
The IUPAC name of 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene (CID 157384317) is 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene.
What is the SMILES notation for 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene?
The canonical SMILES for 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene is CC(C)c1cc(F)c(F)cc1F.CC(C)c1cc(F)cc(C(F)(F)F)c1.CC(C)c1ccc(C(F)(F)F)cn1.CC(C)c1ccccn1.CC(C)c1cccnc1.COc1cc(F)c(C(C)C)cc1F.
What is the InChIKey of 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene?
The InChIKey is BLGDKGQGVQBZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4.C10H12F2O.C9H10F3N.C9H9F3.2C8H11N/c1-6(2)7-3-8(10(12,13)14)5-9(11)4-7;1-6(2)7-4-9(12)10(13-3)5-8(7)11;1-6(2)8-4-3-7(5-13-8)9(10,11)12;1-5(2)6-3-8(11)9(12)4-7(6)10;1-7(2)8-4-3-5-9-6-8;1-7(2)8-5-3-4-6-9-8/h3-6H,1-2H3;4-6H,1-3H3;3-6H,1-2H3;3-5H,1-2H3;2*3-7H,1-2H3.
What are the key properties of 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene?
1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene has a molecular weight of 998.09 g/mol, XLogP of 17.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-difluoro-2-methoxy-5-propan-2-ylbenzene;1-fluoro-3-propan-2-yl-5-(trifluoromethyl)benzene;2-propan-2-ylpyridine;3-propan-2-ylpyridine;2-propan-2-yl-5-(trifluoromethyl)pyridine;1,2,4-trifluoro-5-propan-2-ylbenzene is sourced from PubChem (CID 157384317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).