1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid

C14H16F2O2 — CID 117388742

IUPAC1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(CCC(F)F)cc2)CCC1
InChIInChI=1S/C14H16F2O2/c15-12(16)7-4-10-2-5-11(6-3-10)14(13(17)18)8-1-9-14/h2-3,5-6,12H,1,4,7-9H2,(H,17,18)
InChIKeyLASBDLLQFISJNQ-UHFFFAOYSA-N
MW254.28 g/mol
LogP3.39
Rot. Bonds5

About 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid

1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 117388742) has the molecular formula C14H16F2O2 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid
PubChem CID117388742
Molecular FormulaC14H16F2O2
Molecular Weight254.28 g/mol
Exact Mass254.11
IUPAC Name1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(CCC(F)F)cc2)CCC1
InChIInChI=1S/C14H16F2O2/c15-12(16)7-4-10-2-5-11(6-3-10)14(13(17)18)8-1-9-14/h2-3,5-6,12H,1,4,7-9H2,(H,17,18)
InChIKeyLASBDLLQFISJNQ-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[4-[2-(1-methoxycyclopropyl)ethyl]phenyl]cyclobutane-1-carboxylic acid
CID 117114255
1-[4-(2-methylsulfonylethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117114132
1-[4-(2-pyrrolidin-1-ylethyl)phenyl]cyclopentane-1-carboxylic acid
CID 117463972
1-phenyl-N-[(2S)-4-phenylbutan-2-yl]cyclopentane-1-carboxamide
CID 1220424
1-[2-(2,2-difluoroethyl)phenyl]cyclobutane-1-carboxylic acid
CID 117352883
1-[3-(difluoromethyl)-4-hydroxyphenyl]cyclobutane-1-carboxylic acid
CID 117357152
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
1-(4-methylphenyl)cyclobutane-1-carboxylic acid
CID 23295038
1-[4-[(1-hydroxycyclopropyl)methyl]phenyl]cyclohexane-1-carboxylic acid
CID 117113991
1-[4-(2,2-dimethylpropyl)phenyl]cyclopentane-1-carboxylic acid
CID 117405474
1-pyridin-4-ylcyclobutane-1-carboxylic acid
CID 55265399
2-[4-(3,3-difluoropropyl)phenyl]-2-oxoacetic acid
CID 117328229

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid (CID 117388742) is 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(CCC(F)F)cc2)CCC1.
What is the InChIKey of 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is LASBDLLQFISJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O2/c15-12(16)7-4-10-2-5-11(6-3-10)14(13(17)18)8-1-9-14/h2-3,5-6,12H,1,4,7-9H2,(H,17,18).
What are the key properties of 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid?
1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 254.28 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,3-difluoropropyl)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117388742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).