5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid

C15H20FNO2 — CID 114101996

IUPAC5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCC(Nc2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C15H20FNO2/c1-10-3-2-4-12(7-5-10)17-14-8-6-11(16)9-13(14)15(18)19/h6,8-10,12,17H,2-5,7H2,1H3,(H,18,19)
InChIKeyDWIPNKNYTNCESY-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.90
Rot. Bonds3

About 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid

5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid (PubChem CID 114101996) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid.

Molecular Properties

Compound Name5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid
PubChem CID114101996
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid
SMILESCC1CCCC(Nc2ccc(F)cc2C(=O)O)CC1
InChIInChI=1S/C15H20FNO2/c1-10-3-2-4-12(7-5-10)17-14-8-6-11(16)9-13(14)15(18)19/h6,8-10,12,17H,2-5,7H2,1H3,(H,18,19)
InChIKeyDWIPNKNYTNCESY-UHFFFAOYSA-N
XLogP3.90
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 ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid?
The IUPAC name of 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid (CID 114101996) is 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid.
What is the SMILES notation for 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid?
The canonical SMILES for 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid is CC1CCCC(Nc2ccc(F)cc2C(=O)O)CC1.
What is the InChIKey of 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid?
The InChIKey is DWIPNKNYTNCESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10-3-2-4-12(7-5-10)17-14-8-6-11(16)9-13(14)15(18)19/h6,8-10,12,17H,2-5,7H2,1H3,(H,18,19).
What are the key properties of 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid?
5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(4-methylcycloheptyl)amino]benzoic acid is sourced from PubChem (CID 114101996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).