5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid

C15H14ClFN2O2 — CID 103038310

IUPAC5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(F)c(Cl)c1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-9-2-4-13(17)12(16)6-9)14-5-3-10(18)7-11(14)15(20)21/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyMSTJISIZZCVEGK-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.40
Rot. Bonds4

About 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid

5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid (PubChem CID 103038310) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
PubChem CID103038310
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
SMILESCN(Cc1ccc(F)c(Cl)c1)c1ccc(N)cc1C(=O)O
InChIInChI=1S/C15H14ClFN2O2/c1-19(8-9-2-4-13(17)12(16)6-9)14-5-3-10(18)7-11(14)15(20)21/h2-7H,8,18H2,1H3,(H,20,21)
InChIKeyMSTJISIZZCVEGK-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-2-[(2-chloro-6-fluorophenyl)methyl-methylamino]benzoic acid
CID 63116689
5-chloro-2-[(4-chlorophenyl)methyl-methylamino]benzoic acid
CID 63513125
4-N-[(3-chloro-4-fluorophenyl)methyl]-4-N-methylbenzene-1,4-diamine
CID 103038289
methyl 5-amino-2-[(4-chlorophenyl)methyl-methylamino]benzoate
CID 61415055
5-amino-2-[(3-bromophenyl)methyl-methylamino]benzoic acid
CID 61416177
5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62532789
5-amino-2-[methyl(2-methylsulfonylethyl)amino]benzoic acid
CID 63116676
(3-chloro-4-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 103040742
5-amino-3-chloro-2-[(3-fluorophenyl)methyl-methylamino]benzoic acid
CID 107193614
3-amino-N-[(3-chloro-4-fluorophenyl)methyl]-N-methylpropanamide
CID 115152939
5-amino-2-[[3-(dimethylamino)-3-oxopropyl]-methylamino]benzoic acid
CID 63116577
5-amino-2-[methyl(1,3-thiazol-5-ylmethyl)amino]benzoic acid
CID 112640965

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid (CID 103038310) is 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid is CN(Cc1ccc(F)c(Cl)c1)c1ccc(N)cc1C(=O)O.
What is the InChIKey of 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
The InChIKey is MSTJISIZZCVEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-19(8-9-2-4-13(17)12(16)6-9)14-5-3-10(18)7-11(14)15(20)21/h2-7H,8,18H2,1H3,(H,20,21).
What are the key properties of 5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid?
5-amino-2-[(3-chloro-4-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-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid is sourced from PubChem (CID 103038310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).