1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene

C24H24Cl2F6 — CID 158152787

IUPAC1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene
SMILESCC(C)C(C(F)=C(F)F)c1ccc(Cl)cc1.CC(C)C(C(F)=C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/2C12H12ClF3/c2*1-7(2)10(11(14)12(15)16)8-3-5-9(13)6-4-8/h2*3-7,10H,1-2H3
InChIKeyFVHZTWMIJPMQBQ-UHFFFAOYSA-N
MW497.35 g/mol
LogP10.31
Rot. Bonds6

About 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene

1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene (PubChem CID 158152787) has the molecular formula C24H24Cl2F6 and a molecular weight of 497.35 g/mol. Its IUPAC name is 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene.

Molecular Properties

Compound Name1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene
PubChem CID158152787
Molecular FormulaC24H24Cl2F6
Molecular Weight497.35 g/mol
Exact Mass496.12
IUPAC Name1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene
SMILESCC(C)C(C(F)=C(F)F)c1ccc(Cl)cc1.CC(C)C(C(F)=C(F)F)c1ccc(Cl)cc1
InChIInChI=1S/2C12H12ClF3/c2*1-7(2)10(11(14)12(15)16)8-3-5-9(13)6-4-8/h2*3-7,10H,1-2H3
InChIKeyFVHZTWMIJPMQBQ-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.35
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-(4-chlorophenyl)-N,N,3-trimethylbutanamide
CID 60653268
azane;(2R)-2-(4-chlorophenyl)-3-methylbutanoic acid
CID 70402898
2-(4-chlorophenyl)-3-methylbutanethioic S-acid
CID 12774585
lithium 2-(4-chlorophenyl)-3-methylbutanoate
CID 139900387
2-(4-chlorophenyl)-N,N-bis(2-hydroxyethyl)-3-methylbutanamide
CID 60653667
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]-methylamino]propanoic acid
CID 62627629
(2S)-2-(4-chlorophenyl)-3-methyl-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 30764658
1-chloro-4-(3-methylbutan-2-yl)benzene;ethane
CID 166470462
2-(4-chlorophenyl)-N-[(2R)-1-hydroxypropan-2-yl]-3-methylbutanamide
CID 79030912
(2S)-2-(4-chlorophenyl)-N-(2,5-difluorophenyl)-3-methylbutanamide
CID 7958855
2-[[2-(4-chlorophenyl)-3-methylbutanoyl]amino]-2-methylpropanoic acid
CID 61261712
(2R)-2-(4-chlorophenyl)-3-methyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945468

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene?
The IUPAC name of 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene (CID 158152787) is 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene.
What is the SMILES notation for 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene?
The canonical SMILES for 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene is CC(C)C(C(F)=C(F)F)c1ccc(Cl)cc1.CC(C)C(C(F)=C(F)F)c1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene?
The InChIKey is FVHZTWMIJPMQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H12ClF3/c2*1-7(2)10(11(14)12(15)16)8-3-5-9(13)6-4-8/h2*3-7,10H,1-2H3.
What are the key properties of 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene?
1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene has a molecular weight of 497.35 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1,1,2-trifluoro-4-methylpent-1-en-3-yl)benzene is sourced from PubChem (CID 158152787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).