2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid

C13H12ClFN2O2S — CID 83215744

IUPAC2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(N)c1C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClFN2O2S/c1-6(9-4-5-10(14)20-9)17-8-3-2-7(15)12(16)11(8)13(18)19/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyNFBXZDAUPUDMMG-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.99
Rot. Bonds4

About 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid

2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid (PubChem CID 83215744) has the molecular formula C13H12ClFN2O2S and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
PubChem CID83215744
Molecular FormulaC13H12ClFN2O2S
Molecular Weight314.77 g/mol
Exact Mass314.03
IUPAC Name2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid
SMILESCC(Nc1ccc(F)c(N)c1C(=O)O)c1ccc(Cl)s1
InChIInChI=1S/C13H12ClFN2O2S/c1-6(9-4-5-10(14)20-9)17-8-3-2-7(15)12(16)11(8)13(18)19/h2-6,17H,16H2,1H3,(H,18,19)
InChIKeyNFBXZDAUPUDMMG-UHFFFAOYSA-N
XLogP3.99
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-[1-(3-chlorophenyl)ethylamino]-3-fluorobenzoic acid
CID 83207044
2-amino-3-[1-(5-chlorothiophen-2-yl)ethylamino]benzamide
CID 113332730
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-fluoro-4-methylaniline
CID 43439176
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-2-iodobenzene-1,4-diamine
CID 66093344
4-chloro-2-[1-(5-chlorothiophen-2-yl)ethylamino]benzenecarbothioamide
CID 55181759
2-bromo-5-chloro-N-[1-(5-chlorothiophen-2-yl)ethyl]aniline
CID 81264190
5-chloro-N-[(1S)-1-(5-chlorothiophen-2-yl)ethyl]-2-fluorobenzamide
CID 51938203
2-amino-3-fluoro-6-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 83215271
1-N-[1-(5-chlorothiophen-2-yl)ethyl]-4-methylsulfonylbenzene-1,2-diamine
CID 61468882
N-[1-(5-chlorothiophen-2-yl)ethyl]-2-methylsulfanylaniline
CID 43683406
N-[1-(5-chlorothiophen-2-yl)ethyl]-2,3,5,6-tetrafluoroaniline
CID 107643647
3-[1-(5-chlorothiophen-2-yl)ethylamino]-4-nitrobenzoic acid
CID 82768998

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid (CID 83215744) is 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid is CC(Nc1ccc(F)c(N)c1C(=O)O)c1ccc(Cl)s1.
What is the InChIKey of 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
The InChIKey is NFBXZDAUPUDMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClFN2O2S/c1-6(9-4-5-10(14)20-9)17-8-3-2-7(15)12(16)11(8)13(18)19/h2-6,17H,16H2,1H3,(H,18,19).
What are the key properties of 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid?
2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid has a molecular weight of 314.77 g/mol, XLogP of 3.99, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[1-(5-chlorothiophen-2-yl)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 83215744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).