1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid

C15H20FNO2 — CID 65084949

IUPAC1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
SMILESCC1CCCC(Nc2cccc(F)c2)(C(=O)O)CC1
InChIInChI=1S/C15H20FNO2/c1-11-4-3-8-15(9-7-11,14(18)19)17-13-6-2-5-12(16)10-13/h2,5-6,10-11,17H,3-4,7-9H2,1H3,(H,18,19)
InChIKeyYADFFOPILUJFOA-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.66
Rot. Bonds3

About 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid

1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid (PubChem CID 65084949) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
PubChem CID65084949
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid
SMILESCC1CCCC(Nc2cccc(F)c2)(C(=O)O)CC1
InChIInChI=1S/C15H20FNO2/c1-11-4-3-8-15(9-7-11,14(18)19)17-13-6-2-5-12(16)10-13/h2,5-6,10-11,17H,3-4,7-9H2,1H3,(H,18,19)
InChIKeyYADFFOPILUJFOA-UHFFFAOYSA-N
XLogP3.66
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-fluoroanilino)-3-methylcyclopentane-1-carboxylic acid
CID 64514036
ethyl 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylate
CID 65084951
1-(3-fluoroanilino)-3,5-dimethylcyclohexane-1-carboxylic acid
CID 64752284
1-(3-fluoro-5-methylanilino)-4-methylcyclohexane-1-carboxylic acid
CID 79050444
ethyl 1-(3-fluoroanilino)-3-methylcyclohexane-1-carboxylate
CID 60993314
3-methyl-1-(3-methylanilino)cyclohexane-1-carboxylic acid
CID 60993631
1-(4-fluoroanilino)-3-methylcyclohexane-1-carboxylic acid
CID 60991952
1-(aminomethyl)-N-(3-fluorophenyl)-4-methylcycloheptan-1-amine
CID 65383824
methyl 1-(3-fluoroanilino)cyclopentane-1-carboxylate
CID 54890364
methyl 1-(3-fluoroanilino)cyclobutane-1-carboxylate
CID 62389643
1-(1-carbamothioyl-4-methylcyclohexyl)-3-(3-fluorophenyl)urea
CID 61123022
1-anilino-4-tert-butylcycloheptane-1-carboxylic acid
CID 65095079

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid?
The IUPAC name of 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid (CID 65084949) is 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid.
What is the SMILES notation for 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid?
The canonical SMILES for 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid is CC1CCCC(Nc2cccc(F)c2)(C(=O)O)CC1.
What is the InChIKey of 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid?
The InChIKey is YADFFOPILUJFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-11-4-3-8-15(9-7-11,14(18)19)17-13-6-2-5-12(16)10-13/h2,5-6,10-11,17H,3-4,7-9H2,1H3,(H,18,19).
What are the key properties of 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid?
1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid has a molecular weight of 265.33 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoroanilino)-4-methylcycloheptane-1-carboxylic acid is sourced from PubChem (CID 65084949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).