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

C12H12F2O3 — CID 62055663

IUPAC3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C12H12F2O3/c13-12(14)17-10-3-1-7(2-4-10)8-5-9(6-8)11(15)16/h1-4,8-9,12H,5-6H2,(H,15,16)
InChIKeyKIAZHADRCXVZCK-UHFFFAOYSA-N
MW242.22 g/mol
LogP2.87
Rot. Bonds4

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

3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid (PubChem CID 62055663) has the molecular formula C12H12F2O3 and a molecular weight of 242.22 g/mol. Its IUPAC name is 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
PubChem CID62055663
Molecular FormulaC12H12F2O3
Molecular Weight242.22 g/mol
Exact Mass242.08
IUPAC Name3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1CC(c2ccc(OC(F)F)cc2)C1
InChIInChI=1S/C12H12F2O3/c13-12(14)17-10-3-1-7(2-4-10)8-5-9(6-8)11(15)16/h1-4,8-9,12H,5-6H2,(H,15,16)
InChIKeyKIAZHADRCXVZCK-UHFFFAOYSA-N
XLogP2.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-methoxyphenyl)cyclobutane-1-carboxylic acid
CID 67514282
5-[4-(difluoromethoxy)phenyl]-1-(1-oxo-1,4-thiazinane-4-carbonyl)piperidine-3-carboxylic acid
CID 58116579
cis-(1R,2R)-2-[4-(difluoromethoxy)phenyl]cyclopropan-1-amine
CID 51888254
cyclobutyl-[4-(difluoromethoxy)phenyl]methanone
CID 115811389
methyl 5-[4-(difluoromethoxy)phenyl]-1-[hydroxy-(1-oxo-1,4-thiazinan-4-yl)methyl]piperidine-3-carboxylate
CID 148611157
3-[4-(difluoromethoxy)phenyl]piperidine
CID 117326655
1-[3-[4-(difluoromethoxy)phenyl]propanoyl]piperidine-4-carboxylic acid
CID 119166789
3-[4-(difluoromethoxy)phenyl]-2-fluoro-3-hydroxypropanoic acid
CID 79366363
methane;5-(4-methoxyphenyl)piperidine-3-carboxylic acid
CID 159331241
2-[4-(difluoromethoxy)phenyl]acetic acid
CID 2774127
3-(3-fluorophenyl)cyclobutane-1-carboxylic acid
CID 47002918
4-[[2,4-bis(difluoromethoxy)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120674092

Frequently Asked Questions

What is the IUPAC name of 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid (CID 62055663) is 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1CC(c2ccc(OC(F)F)cc2)C1.
What is the InChIKey of 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is KIAZHADRCXVZCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2O3/c13-12(14)17-10-3-1-7(2-4-10)8-5-9(6-8)11(15)16/h1-4,8-9,12H,5-6H2,(H,15,16).
What are the key properties of 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid?
3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 242.22 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(difluoromethoxy)phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 62055663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).