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

C9H12F4O2 — CID 84735978

IUPAC2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCC(F)(C(F)(F)F)C1
InChIInChI=1S/C9H12F4O2/c10-8(9(11,12)13)3-1-2-6(5-8)4-7(14)15/h6H,1-5H2,(H,14,15)
InChIKeyYQALXHGITKQUIG-UHFFFAOYSA-N
MW228.18 g/mol
LogP2.92
Rot. Bonds2

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

2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid (PubChem CID 84735978) has the molecular formula C9H12F4O2 and a molecular weight of 228.18 g/mol. Its IUPAC name is 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid
PubChem CID84735978
Molecular FormulaC9H12F4O2
Molecular Weight228.18 g/mol
Exact Mass228.08
IUPAC Name2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid
SMILESO=C(O)CC1CCCC(F)(C(F)(F)F)C1
InChIInChI=1S/C9H12F4O2/c10-8(9(11,12)13)3-1-2-6(5-8)4-7(14)15/h6H,1-5H2,(H,14,15)
InChIKeyYQALXHGITKQUIG-UHFFFAOYSA-N
XLogP2.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.18
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-2,2-dimethylpropanoic acid
CID 84738712
2-spiro[4.5]decan-9-ylacetic acid
CID 150402729
2-(2,2-difluorospiro[2.5]octan-6-yl)acetic acid
CID 105455969
3-[3-fluoro-3-(trifluoromethyl)cyclohexyl]-N-methylpropan-1-amine
CID 84737013
1-[4-fluoro-4-(trifluoromethyl)cyclohexyl]propan-2-one
CID 84735782
2-(3-hydroxy-3-pentylcyclohexyl)acetic acid
CID 70610596
2-cyclohexylacetic acid;ethane;methanamine
CID 176577797
azane;2-cyclohexylacetic acid;iron
CID 67746719
potassium;2-cyclohexylacetic acid;hydride
CID 174261063
2-(2,2-difluorospiro[3.3]heptan-6-yl)acetic acid
CID 167721189
2-spiro[5.5]undecan-3-ylacetic acid
CID 83909560
2-[(3S)-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]acetic acid
CID 94539611

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid?
The IUPAC name of 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid (CID 84735978) is 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid?
The canonical SMILES for 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid is O=C(O)CC1CCCC(F)(C(F)(F)F)C1.
What is the InChIKey of 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid?
The InChIKey is YQALXHGITKQUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F4O2/c10-8(9(11,12)13)3-1-2-6(5-8)4-7(14)15/h6H,1-5H2,(H,14,15).
What are the key properties of 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid?
2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid has a molecular weight of 228.18 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-3-(trifluoromethyl)cyclohexyl]acetic acid is sourced from PubChem (CID 84735978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).