1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid

C14H13FN2O2 — CID 117404498

IUPAC1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-n3ccnc3)c(F)c2)CCC1
InChIInChI=1S/C14H13FN2O2/c15-11-8-10(14(13(18)19)4-1-5-14)2-3-12(11)17-7-6-16-9-17/h2-3,6-9H,1,4-5H2,(H,18,19)
InChIKeyXNRYGICPRROKQP-UHFFFAOYSA-N
MW260.27 g/mol
LogP2.52
Rot. Bonds3

About 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid

1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid (PubChem CID 117404498) has the molecular formula C14H13FN2O2 and a molecular weight of 260.27 g/mol. Its IUPAC name is 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid
PubChem CID117404498
Molecular FormulaC14H13FN2O2
Molecular Weight260.27 g/mol
Exact Mass260.10
IUPAC Name1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccc(-n3ccnc3)c(F)c2)CCC1
InChIInChI=1S/C14H13FN2O2/c15-11-8-10(14(13(18)19)4-1-5-14)2-3-12(11)17-7-6-16-9-17/h2-3,6-9H,1,4-5H2,(H,18,19)
InChIKeyXNRYGICPRROKQP-UHFFFAOYSA-N
XLogP2.52
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-imidazol-1-ylphenyl)cyclopentane-1-carboxylic acid
CID 117394133
1-[3-fluoro-4-(2-methylimidazol-1-yl)phenyl]cyclobutane-1-carboxylic acid
CID 117438181
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-oxoacetic acid
CID 117339835
2-(3-fluoro-4-imidazol-1-ylphenyl)-2-hydroxyacetic acid
CID 117344197
1-(3-fluoro-4-hydroxyphenyl)cyclopentane-1-carboxylic acid
CID 82617664
3-(3-fluoro-4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 66960769
1-(3-fluoro-4-methylsulfanylphenyl)cyclobutane-1-carboxylic acid
CID 84800517
1-[4-(difluoromethyl)-3-fluorophenyl]cyclobutane-1-carboxylic acid
CID 117361935
3-fluoro-4-imidazol-1-ylbenzenesulfinic acid
CID 68530217
1-pyridin-4-ylcyclobutane-1-carboxylic acid
CID 55265399
1-(3-fluoro-4-morpholin-4-ylphenyl)cyclopropane-1-carboxylic acid
CID 117416870
ethane;1-(2-fluoro-4-methylphenyl)imidazole
CID 143815689

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid (CID 117404498) is 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccc(-n3ccnc3)c(F)c2)CCC1.
What is the InChIKey of 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid?
The InChIKey is XNRYGICPRROKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2/c15-11-8-10(14(13(18)19)4-1-5-14)2-3-12(11)17-7-6-16-9-17/h2-3,6-9H,1,4-5H2,(H,18,19).
What are the key properties of 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid?
1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid has a molecular weight of 260.27 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-imidazol-1-ylphenyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117404498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).