5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid

C15H14ClFN2O2 — CID 107193614

IUPAC5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(F)c1)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-9-3-2-4-10(17)5-9)14-12(15(20)21)6-11(18)7-13(14)16/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyWWZRPQCULJHRDM-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.40
Rot. Bonds4

About 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid

5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 107193614) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID107193614
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1cccc(F)c1)c1c(Cl)cc(N)cc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-9-3-2-4-10(17)5-9)14-12(15(20)21)6-11(18)7-13(14)16/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyWWZRPQCULJHRDM-UHFFFAOYSA-N
XLogP3.40
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-3-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzamide
CID 107194513
2-fluoro-4-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 115485286
5-amino-3-chloro-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzoic acid
CID 107194590
4-bromo-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 43364770
methyl 5-amino-3-chloro-2-[methyl(pyridin-3-ylmethyl)amino]benzoate
CID 107194183
3-[(3-fluorophenyl)methyl-methylamino]pyridazine-4-carboxylic acid
CID 80517596
2-[(3-fluorophenyl)methyl-methylamino]-6-methylpyridine-3-carboxylic acid
CID 62703512
5-fluoro-2-[[(3-fluorophenyl)methyl-methylamino]methyl]benzoic acid
CID 63289360
5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 103038310
1-N-[(3-chlorophenyl)methyl]-2,6-difluoro-1-N-methylbenzene-1,4-diamine
CID 61413666
3-amino-2-[(4-fluorophenyl)methyl-methylamino]benzoic acid
CID 115934268
4-chloro-2-[(3-fluorophenyl)methyl-methylamino]-1,3-thiazole-5-carboxylic acid
CID 78979630

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid (CID 107193614) is 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1cccc(F)c1)c1c(Cl)cc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is WWZRPQCULJHRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-19(8-9-3-2-4-10(17)5-9)14-12(15(20)21)6-11(18)7-13(14)16/h2-7H,8,18H2,1H3,(H,20,21).
What are the key properties of 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid?
5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid has a molecular weight of 308.74 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 107193614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).