3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid

C12H18F4O2 — CID 84738712

IUPAC3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CCCC(F)(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H18F4O2/c1-10(2,9(17)18)6-8-4-3-5-11(13,7-8)12(14,15)16/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyWPAWFCPKFRHKCS-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.95
Rot. Bonds3

About 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid

3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid (PubChem CID 84738712) has the molecular formula C12H18F4O2 and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
PubChem CID84738712
Molecular FormulaC12H18F4O2
Molecular Weight270.27 g/mol
Exact Mass270.12
IUPAC Name3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
SMILESCC(C)(CC1CCCC(F)(C(F)(F)F)C1)C(=O)O
InChIInChI=1S/C12H18F4O2/c1-10(2,9(17)18)6-8-4-3-5-11(13,7-8)12(14,15)16/h8H,3-7H2,1-2H3,(H,17,18)
InChIKeyWPAWFCPKFRHKCS-UHFFFAOYSA-N
XLogP3.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid
CID 84735978
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-N-methylpropan-1-amine
CID 84737013
2-(aminomethyl)-2-[(3,3-difluorocyclohexyl)methyl]-3-methylbutanoic acid
CID 114226085
1-[4-fluoro-4-(trifluoromethyl)cyclohexyl]propan-2-one
CID 84735782
3-[(3,3-difluorocyclopentyl)methyl]-3-hydroxy-2,2-dimethylpentanoic acid
CID 123297799
1-(3,3-difluorocyclohexyl)-2-methylheptan-2-ol
CID 114224511
8-(2,2-dimethylpropyl)spiro[3.5]nonane
CID 140644547
1-amino-2-[(3,3-difluorocyclohexyl)methyl]-3,3-dimethylbutan-2-ol
CID 114224520
3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid
CID 167819983
2-(cyclopentylmethyl)-2,3,3,3-tetrafluoropropanoic acid
CID 115036499
3-[(2,2-dimethylcyclopentyl)amino]-2,2-dimethylpropanoic acid
CID 79870141
3-ethyl-1-(3,3,3-trifluoropropyl)cyclohexane-1-carboxylic acid
CID 79428854

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid (CID 84738712) is 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid is CC(C)(CC1CCCC(F)(C(F)(F)F)C1)C(=O)O.
What is the InChIKey of 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid?
The InChIKey is WPAWFCPKFRHKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F4O2/c1-10(2,9(17)18)6-8-4-3-5-11(13,7-8)12(14,15)16/h8H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid?
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid has a molecular weight of 270.27 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 84738712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).