2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid

C15H13FN2O3 — CID 82546155

IUPAC2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid
SMILESNCc1cccc(C(=O)Nc2ccc(F)cc2C(=O)O)c1
InChIInChI=1S/C15H13FN2O3/c16-11-4-5-13(12(7-11)15(20)21)18-14(19)10-3-1-2-9(6-10)8-17/h1-7H,8,17H2,(H,18,19)(H,20,21)
InChIKeyPAMCQWKKELCPIJ-UHFFFAOYSA-N
MW288.28 g/mol
LogP2.23
Rot. Bonds4

About 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid

2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid (PubChem CID 82546155) has the molecular formula C15H13FN2O3 and a molecular weight of 288.28 g/mol. Its IUPAC name is 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid
PubChem CID82546155
Molecular FormulaC15H13FN2O3
Molecular Weight288.28 g/mol
Exact Mass288.09
IUPAC Name2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid
SMILESNCc1cccc(C(=O)Nc2ccc(F)cc2C(=O)O)c1
InChIInChI=1S/C15H13FN2O3/c16-11-4-5-13(12(7-11)15(20)21)18-14(19)10-3-1-2-9(6-10)8-17/h1-7H,8,17H2,(H,18,19)(H,20,21)
InChIKeyPAMCQWKKELCPIJ-UHFFFAOYSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.28
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[3-(aminomethyl)benzoyl]amino]benzoic acid
CID 82546564
3-(aminomethyl)-N-(2,6-difluorophenyl)benzamide
CID 28974181
2-[(3,4-dichlorobenzoyl)amino]-5-fluorobenzoic acid
CID 28545385
2-[(3-amino-4-chlorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157769
N-[5-(aminomethyl)-2-methylphenyl]-3-fluorobenzamide
CID 62104316
2-[(2-amino-5-fluorobenzoyl)amino]-5-fluorobenzoic acid
CID 61157616
2-[(3-fluorobenzoyl)amino]-4-(2-phenylethyl)benzoic acid
CID 67344319
3-(aminomethyl)-N-(3-carbamoylphenyl)benzamide
CID 102978279
5-fluoro-2-[(5-fluoro-2-hydroxybenzoyl)amino]benzoic acid
CID 115298431
3-(aminomethyl)-N-[(2,5-difluorophenyl)methyl]benzamide
CID 63793552
3-(aminomethyl)-N-(4-chloro-2-methylphenyl)benzamide
CID 82546496
N-[3-(aminomethyl)phenyl]-3-hydroxybenzamide
CID 16772041

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid (CID 82546155) is 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid is NCc1cccc(C(=O)Nc2ccc(F)cc2C(=O)O)c1.
What is the InChIKey of 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid?
The InChIKey is PAMCQWKKELCPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O3/c16-11-4-5-13(12(7-11)15(20)21)18-14(19)10-3-1-2-9(6-10)8-17/h1-7H,8,17H2,(H,18,19)(H,20,21).
What are the key properties of 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid?
2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid has a molecular weight of 288.28 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(aminomethyl)benzoyl]amino]-5-fluorobenzoic acid is sourced from PubChem (CID 82546155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).