3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

C12H10F4O2 — CID 127263565

IUPAC3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H10F4O2/c13-11(5-7(6-11)10(17)18)8-1-3-9(4-2-8)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyVKLMSVIENNVIPW-UHFFFAOYSA-N
MW262.20 g/mol
LogP3.36
Rot. Bonds2

About 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid

3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 127263565) has the molecular formula C12H10F4O2 and a molecular weight of 262.20 g/mol. Its IUPAC name is 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID127263565
Molecular FormulaC12H10F4O2
Molecular Weight262.20 g/mol
Exact Mass262.06
IUPAC Name3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(F)(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C12H10F4O2/c13-11(5-7(6-11)10(17)18)8-1-3-9(4-2-8)12(14,15)16/h1-4,7H,5-6H2,(H,17,18)
InChIKeyVKLMSVIENNVIPW-UHFFFAOYSA-N
XLogP3.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.20
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(1R,3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]cyclopentane-1-carboxylic acid
CID 99996074
3-fluoro-3-[4-(trifluoromethyl)phenyl]azetidine-1-carboxylic acid
CID 121318402
2-[4-(trifluoromethyl)phenyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194054
5-oxo-1-[2-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
CID 168691390
4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672387
3-fluoro-3-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]cyclobutane-1-carboxylic acid
CID 141170402
trans-(1S,2R)-1-methyl-2-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
CID 165456562
1-[4-(trifluoromethyl)benzoyl]pyrrolidine-3-carboxylic acid
CID 63007152
cis-(1S,2R)-2-hydroxy-1-[4-(trifluoromethyl)phenyl]cyclohexane-1-carboxylic acid
CID 68673384
(1S,3R,5R)-8-(4-propan-2-ylphenyl)-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 69240062
(1S,3R,5R)-8-[[2,5-bis(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 89105435
1-methyl-3-[1-[4-(trifluoromethyl)phenyl]cyclopropyl]urea
CID 110490845

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid (CID 127263565) is 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(F)(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is VKLMSVIENNVIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4O2/c13-11(5-7(6-11)10(17)18)8-1-3-9(4-2-8)12(14,15)16/h1-4,7H,5-6H2,(H,17,18).
What are the key properties of 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid?
3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 262.20 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-3-[4-(trifluoromethyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 127263565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).