5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid

C15H14ClFN2O2 — CID 63116689

IUPAC5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1c(F)cccc1Cl)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-11-12(16)3-2-4-13(11)17)14-6-5-9(18)7-10(14)15(20)21/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyYEKMEAJDAMNVLI-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.40
Rot. Bonds4

About 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid

5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 63116689) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID63116689
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1c(F)cccc1Cl)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-11-12(16)3-2-4-13(11)17)14-6-5-9(18)7-10(14)15(20)21/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyYEKMEAJDAMNVLI-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

4-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethylthiophene-2-carboxamide
CID 61114856
N-[(2-chloro-6-fluorophenyl)methyl]-N-methylacetamide
CID 60628558
4-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61127332
2-amino-N-[(2-chloro-6-fluorophenyl)methyl]-N,5-dimethylbenzamide
CID 62074845
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid
CID 112640965
5-amino-2-[methyl(2-thiophen-2-ylethyl)amino]benzoic acid
CID 63773831
methyl 5-amino-2-[(2-chloro-6-fluorophenyl)methoxy]benzoate
CID 106955704
4-chloro-2-N-[(2,6-difluorophenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 107466040
5-amino-2-[methyl(tetradecyl)amino]benzoic acid
CID 21388724
5-amino-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 43379989

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid (CID 63116689) is 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1c(F)cccc1Cl)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is YEKMEAJDAMNVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-19(8-11-12(16)3-2-4-13(11)17)14-6-5-9(18)7-10(14)15(20)21/h2-7H,8,18H2,1H3,(H,20,21).
What are the key properties of 5-amino-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid?
5-amino-2-[(2-chloro-6-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-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 63116689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).