4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid

C12H12F2O2 — CID 84725778

IUPAC4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid
SMILESCC(F)(F)C1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C12H12F2O2/c1-11(13,14)12(6-7-12)9-4-2-8(3-5-9)10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyFSEKOCCQOCNECE-UHFFFAOYSA-N
MW226.22 g/mol
LogP3.07
Rot. Bonds3

About 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid

4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid (PubChem CID 84725778) has the molecular formula C12H12F2O2 and a molecular weight of 226.22 g/mol. Its IUPAC name is 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid.

Molecular Properties

Compound Name4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid
PubChem CID84725778
Molecular FormulaC12H12F2O2
Molecular Weight226.22 g/mol
Exact Mass226.08
IUPAC Name4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid
SMILESCC(F)(F)C1(c2ccc(C(=O)O)cc2)CC1
InChIInChI=1S/C12H12F2O2/c1-11(13,14)12(6-7-12)9-4-2-8(3-5-9)10(15)16/h2-5H,6-7H2,1H3,(H,15,16)
InChIKeyFSEKOCCQOCNECE-UHFFFAOYSA-N
XLogP3.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.22
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(3-tert-butyloxetan-3-yl)benzoic acid
CID 116872238
1-[4-[4-[1-(1,1-difluoroethyl)cyclopropyl]phenoxy]-3-fluorophenyl]propan-1-one
CID 161389908
4-[1-(methylaminomethyl)cyclopropyl]benzoic acid
CID 116989151
4-(1-phenylcyclopropyl)benzoic acid
CID 19600113
terephthalic acid
CID 160582437
4-(4-hydroxy-1-bicyclo[2.2.2]octanyl)benzoic acid
CID 18971245
acetic acid;terephthalic acid
CID 158530154
1-[6-[4-[1-(1,1-difluoroethyl)cyclopropyl]-2-methylphenoxy]-3-pyridinyl]ethanone
CID 158968389
terephthalic acid;dihydrofluoride
CID 70485309
chromium;terephthalic acid
CID 87187082
bismuthane;terephthalic acid
CID 173299583
4-[(1S,4R,5S,6S)-4-tert-butyl-6-hydroxy-1-methyl-6-bicyclo[3.1.1]heptanyl]benzoic acid
CID 15882949

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid?
The IUPAC name of 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid (CID 84725778) is 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid.
What is the SMILES notation for 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid?
The canonical SMILES for 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid is CC(F)(F)C1(c2ccc(C(=O)O)cc2)CC1.
What is the InChIKey of 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid?
The InChIKey is FSEKOCCQOCNECE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O2/c1-11(13,14)12(6-7-12)9-4-2-8(3-5-9)10(15)16/h2-5H,6-7H2,1H3,(H,15,16).
What are the key properties of 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid?
4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid has a molecular weight of 226.22 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(1,1-difluoroethyl)cyclopropyl]benzoic acid is sourced from PubChem (CID 84725778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).