cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene

C28H37F — CID 164524639

IUPACcumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
SMILESCC(C)c1cccc(F)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C9H11F.C9H12/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyDMMGQXLTOAYZOX-UHFFFAOYSA-N
MW392.60 g/mol
LogP8.88
Rot. Bonds3

About cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene

cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene (PubChem CID 164524639) has the molecular formula C28H37F and a molecular weight of 392.60 g/mol. Its IUPAC name is cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene.

Molecular Properties

Compound Namecumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
PubChem CID164524639
Molecular FormulaC28H37F
Molecular Weight392.60 g/mol
Exact Mass392.29
IUPAC Namecumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
SMILESCC(C)c1cccc(F)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1
InChIInChI=1S/C10H14.C9H11F.C9H12/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3
InChIKeyDMMGQXLTOAYZOX-UHFFFAOYSA-N
XLogP8.88
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.60
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

cumene;ethane;methane;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 158230209
cumene;ethane;methane;1-methyl-4-propan-2-ylbenzene
CID 159265894
1-chloro-3-fluoro-5-propan-2-ylbenzene;cumene;1,3-difluoro-5-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene
CID 159352730
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688
1-phenyl-4-(3-propan-2-ylphenyl)benzene;1-phenyl-4-(4-propan-2-ylphenyl)benzene
CID 160951739
1-methyl-3-propan-2-ylbenzene;molecular hydrogen;toluene
CID 170971912
aniline;1-methyl-4-propan-2-ylbenzene
CID 19435769
4-chloro-2-fluoro-1-propan-2-ylbenzene;cumene;1,4-dimethyl-2-propan-2-ylbenzene;4-fluoro-1-methyl-2-propan-2-ylbenzene;1-fluoro-2-propan-2-ylbenzene;1-fluoro-3-propan-2-ylbenzene;bis(1-fluoro-4-propan-2-ylbenzene);1-methyl-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene
CID 160841349
ethane;1-fluoro-3-propan-2-ylbenzene;1-methylsulfanyl-3-propan-2-ylbenzene
CID 155735677
N-[(1S)-1-(3-fluorophenyl)ethyl]-1-(4-methylphenyl)propan-1-amine
CID 81364729
1,3-di(propan-2-yl)benzene;1,4-di(propan-2-yl)benzene;ethane
CID 158231247
tris(1-methyl-4-propan-2-ylbenzene);dihydrochloride
CID 175503400

Frequently Asked Questions

What is the IUPAC name of cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The IUPAC name of cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene (CID 164524639) is cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene.
What is the SMILES notation for cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The canonical SMILES for cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene is CC(C)c1cccc(F)c1.CC(C)c1ccccc1.Cc1ccc(C(C)C)cc1.
What is the InChIKey of cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
The InChIKey is DMMGQXLTOAYZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14.C9H11F.C9H12/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)8-4-3-5-9(10)6-8;1-8(2)9-6-4-3-5-7-9/h4-8H,1-3H3;3-7H,1-2H3;3-8H,1-2H3.
What are the key properties of cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene?
cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene has a molecular weight of 392.60 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cumene;1-fluoro-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene is sourced from PubChem (CID 164524639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).