2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid

C15H14ClFN2O2 — CID 83207044

IUPAC2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(N)c1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-8(9-3-2-4-10(16)7-9)19-12-6-5-11(17)14(18)13(12)15(20)21/h2-8,19H,18H2,1H3,(H,20,21)
InChIKeyYHVRLCJGXYVGJL-UHFFFAOYSA-N
MW308.74 g/mol
LogP3.93
Rot. Bonds4

About 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid

2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid (PubChem CID 83207044) has the molecular formula C15H14ClFN2O2 and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid
PubChem CID83207044
Molecular FormulaC15H14ClFN2O2
Molecular Weight308.74 g/mol
Exact Mass308.07
IUPAC Name2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(N)c1C(=O)O)c1cccc(Cl)c1
InChIInChI=1S/C15H14ClFN2O2/c1-8(9-3-2-4-10(16)7-9)19-12-6-5-11(17)14(18)13(12)15(20)21/h2-8,19H,18H2,1H3,(H,20,21)
InChIKeyYHVRLCJGXYVGJL-UHFFFAOYSA-N
XLogP3.93
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 53.93
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

2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
CID 83215744
2-[1-(3-chlorophenyl)ethylamino]-4-methylbenzoic acid
CID 63511697
2-[1-(3-aminophenyl)ethylamino]-5-chlorobenzamide
CID 62495061
4-amino-3-[1-(3-chlorophenyl)ethylamino]benzamide
CID 63356730
methyl 4-amino-3-[1-(3-chlorophenyl)ethylamino]benzoate
CID 82776037
3-N-[1-(3-chlorophenyl)ethyl]-2-methylbenzene-1,3-diamine
CID 55147569
4-chloro-2-[1-(3-chlorophenyl)ethylamino]benzenecarbothioamide
CID 63519256
2-amino-6-(3-chloro-2-fluoroanilino)-3-fluorobenzoic acid
CID 83214767
5-chloro-N-[1-(3-chlorophenyl)ethyl]-2-fluorobenzamide
CID 60674500
N-[1-(3-chlorophenyl)ethyl]-4-fluoro-2-methoxyaniline
CID 61221526
2-amino-6-(2-chloro-4-methylanilino)-3-fluorobenzoic acid
CID 83215891
methyl 2-[1-(3-chlorophenyl)ethylamino]benzoate
CID 43321995

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid (CID 83207044) is 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid is CC(Nc1ccc(F)c(N)c1C(=O)O)c1cccc(Cl)c1.
What is the InChIKey of 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid?
The InChIKey is YHVRLCJGXYVGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN2O2/c1-8(9-3-2-4-10(16)7-9)19-12-6-5-11(17)14(18)13(12)15(20)21/h2-8,19H,18H2,1H3,(H,20,21).
What are the key properties of 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid?
2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid has a molecular weight of 308.74 g/mol, XLogP of 3.93, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 83207044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).