2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid

C9H10F4O2 — CID 79729275

IUPAC2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid
SMILESO=C(O)C(F)=C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H10F4O2/c10-7(8(14)15)5-2-1-3-6(4-5)9(11,12)13/h6H,1-4H2,(H,14,15)
InChIKeyUCOLFQHTUGIJIY-UHFFFAOYSA-N
MW226.17 g/mol
LogP3.05
Rot. Bonds1

About 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid

2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid (PubChem CID 79729275) has the molecular formula C9H10F4O2 and a molecular weight of 226.17 g/mol. Its IUPAC name is 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid.

Molecular Properties

Compound Name2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid
PubChem CID79729275
Molecular FormulaC9H10F4O2
Molecular Weight226.17 g/mol
Exact Mass226.06
IUPAC Name2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid
SMILESO=C(O)C(F)=C1CCCC(C(F)(F)F)C1
InChIInChI=1S/C9H10F4O2/c10-7(8(14)15)5-2-1-3-6(4-5)9(11,12)13/h6H,1-4H2,(H,14,15)
InChIKeyUCOLFQHTUGIJIY-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.17
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[3-(trifluoromethyl)cyclohexylidene]propan-2-one
CID 103970989
2-[4-(trifluoromethyl)cyclohexylidene]butanoic acid
CID 175425299
2-(4,4-dimethylcyclohexylidene)-2-fluoroacetic acid
CID 79728912
2-fluoro-2-(1-propan-2-ylazepan-4-ylidene)acetic acid
CID 79729168
3-(1,1-difluoro-2-oxopropyl)cyclohexan-1-one
CID 135068101
3-[(3S)-1-(2-carboxyethyl)-3-(trifluoromethyl)cyclohexyl]propanoic acid
CID 125479072
3-cyclobutyl-3-fluoro-2,2-dimethylbutanoic acid
CID 105443208
2-[3-(trifluoromethyl)cyclohexyl]propanedioic acid
CID 22715203
(3S)-3-(trifluoromethyl)piperidine-1-carbonyl chloride
CID 165491183
4-[cyclobutyl(difluoro)methyl]benzoic acid
CID 69437237
2,2,2-trifluoro-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 62733731
formaldehyde;methane;trifluoromethylcyclohexane
CID 142523059

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid?
The IUPAC name of 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid (CID 79729275) is 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid.
What is the SMILES notation for 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid?
The canonical SMILES for 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid is O=C(O)C(F)=C1CCCC(C(F)(F)F)C1.
What is the InChIKey of 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid?
The InChIKey is UCOLFQHTUGIJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F4O2/c10-7(8(14)15)5-2-1-3-6(4-5)9(11,12)13/h6H,1-4H2,(H,14,15).
What are the key properties of 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid?
2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid has a molecular weight of 226.17 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-2-[3-(trifluoromethyl)cyclohexylidene]acetic acid is sourced from PubChem (CID 79729275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).