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

C14H12ClFN2O2 — CID 62532789

IUPAC5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
SMILESNc1ccc(NCc2ccc(F)c(Cl)c2)c(C(=O)O)c1
InChIInChI=1S/C14H12ClFN2O2/c15-11-5-8(1-3-12(11)16)7-18-13-4-2-9(17)6-10(13)14(19)20/h1-6,18H,7,17H2,(H,19,20)
InChIKeyFMVAZZUPTDSRFN-UHFFFAOYSA-N
MW294.71 g/mol
LogP3.37
Rot. Bonds4

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

5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid (PubChem CID 62532789) has the molecular formula C14H12ClFN2O2 and a molecular weight of 294.71 g/mol. Its IUPAC name is 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
PubChem CID62532789
Molecular FormulaC14H12ClFN2O2
Molecular Weight294.71 g/mol
Exact Mass294.06
IUPAC Name5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
SMILESNc1ccc(NCc2ccc(F)c(Cl)c2)c(C(=O)O)c1
InChIInChI=1S/C14H12ClFN2O2/c15-11-5-8(1-3-12(11)16)7-18-13-4-2-9(17)6-10(13)14(19)20/h1-6,18H,7,17H2,(H,19,20)
InChIKeyFMVAZZUPTDSRFN-UHFFFAOYSA-N
XLogP3.37
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.71
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-[(3-fluorophenyl)methylamino]benzoic acid
CID 54887767
2-[(3-chloro-4-fluorophenyl)methylamino]-3-fluorobenzoic acid
CID 62649558
4-[(2-chloro-4-iodoanilino)methyl]-2-fluorobenzoic acid
CID 107607122
5-amino-2-[(3-chloro-4-fluorophenyl)methyl-methylamino]benzoic acid
CID 103038310
5-amino-2-[2-(2,4-dichlorophenyl)ethylamino]benzoic acid
CID 60988922
4-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid
CID 62531732
2-N-[(3-chloro-4-fluorophenyl)methyl]pyridine-2,5-diamine
CID 62539567
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
2-[(3-aminophenyl)methylamino]-5-chlorobenzamide
CID 62500264
3-amino-4-[(3-chloro-4-fluorophenyl)methylamino]benzenesulfonamide
CID 62537254
1-(4-aminophenyl)-3-[(3-chloro-4-fluorophenyl)methyl]urea
CID 62532764
5-amino-2-[(4-chlorobenzoyl)amino]benzoic acid
CID 63115662

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
The IUPAC name of 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid (CID 62532789) is 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid.
What is the SMILES notation for 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
The canonical SMILES for 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid is Nc1ccc(NCc2ccc(F)c(Cl)c2)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
The InChIKey is FMVAZZUPTDSRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O2/c15-11-5-8(1-3-12(11)16)7-18-13-4-2-9(17)6-10(13)14(19)20/h1-6,18H,7,17H2,(H,19,20).
What are the key properties of 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid?
5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid has a molecular weight of 294.71 g/mol, XLogP of 3.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[(3-chloro-4-fluorophenyl)methylamino]benzoic acid is sourced from PubChem (CID 62532789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).