3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid

C12H12FNO2 — CID 171099883

IUPAC3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(Nc3cccc(F)c3)(C1)C2
InChIInChI=1S/C12H12FNO2/c13-8-2-1-3-9(4-8)14-12-5-11(6-12,7-12)10(15)16/h1-4,14H,5-7H2,(H,15,16)
InChIKeyMVGWMEWQMLRFCF-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.24
Rot. Bonds3

About 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid

3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 171099883) has the molecular formula C12H12FNO2 and a molecular weight of 221.23 g/mol. Its IUPAC name is 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID171099883
Molecular FormulaC12H12FNO2
Molecular Weight221.23 g/mol
Exact Mass221.09
IUPAC Name3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(Nc3cccc(F)c3)(C1)C2
InChIInChI=1S/C12H12FNO2/c13-8-2-1-3-9(4-8)14-12-5-11(6-12,7-12)10(15)16/h1-4,14H,5-7H2,(H,15,16)
InChIKeyMVGWMEWQMLRFCF-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3-fluorophenyl)carbamic acid;hydrochloride
CID 70589934
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284
1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
[1-(3-fluoroanilino)-3,3,5,5-tetramethylcyclohexyl]methanol
CID 103961232
N-(3-fluorophenyl)carbamoyl iodide
CID 143189904
1-(3-fluorophenyl)-3-[[1-(hydroxymethyl)cyclohexyl]methyl]urea
CID 115683138
[4-(3-fluoroanilino)piperidin-4-yl]methanol
CID 61243193
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
CID 65084949
3-(3-fluoroanilino)-5,5-dimethylthiane-3-carboxamide
CID 79958123
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
3-[(3-fluorophenyl)carbamoylamino]-2,2,3-trimethylbutanoic acid
CID 65265962
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid (CID 171099883) is 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(Nc3cccc(F)c3)(C1)C2.
What is the InChIKey of 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is MVGWMEWQMLRFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO2/c13-8-2-1-3-9(4-8)14-12-5-11(6-12,7-12)10(15)16/h1-4,14H,5-7H2,(H,15,16).
What are the key properties of 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid?
3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 221.23 g/mol, XLogP of 2.24, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluoroanilino)bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 171099883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).