2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid

C15H15BrFNO2S — CID 107540043

IUPAC2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(C(=O)O)c(Br)c2F)c(C)s1
InChIInChI=1S/C15H15BrFNO2S/c1-7-6-11(9(3)21-7)8(2)18-12-5-4-10(15(19)20)13(16)14(12)17/h4-6,8,18H,1-3H3,(H,19,20)
InChIKeyZWKAINIVSBHWJV-UHFFFAOYSA-N
MW372.26 g/mol
LogP5.14
Rot. Bonds4

About 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid

2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid (PubChem CID 107540043) has the molecular formula C15H15BrFNO2S and a molecular weight of 372.26 g/mol. Its IUPAC name is 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
PubChem CID107540043
Molecular FormulaC15H15BrFNO2S
Molecular Weight372.26 g/mol
Exact Mass371.00
IUPAC Name2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
SMILESCc1cc(C(C)Nc2ccc(C(=O)O)c(Br)c2F)c(C)s1
InChIInChI=1S/C15H15BrFNO2S/c1-7-6-11(9(3)21-7)8(2)18-12-5-4-10(15(19)20)13(16)14(12)17/h4-6,8,18H,1-3H3,(H,19,20)
InChIKeyZWKAINIVSBHWJV-UHFFFAOYSA-N
XLogP5.14
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.26
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 107281803
4-bromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2-fluoroaniline
CID 43111824
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid
CID 81233505
N-[1-(2,5-dimethylthiophen-3-yl)ethyl]-2,3-difluoroaniline
CID 61076982
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
2,4-dibromo-N-[1-(2,5-dimethylthiophen-3-yl)ethyl]aniline
CID 43683002
2,3-difluoro-4-[1-(2-fluorophenyl)ethylamino]benzoic acid
CID 79834697
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid (CID 107540043) is 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid is Cc1cc(C(C)Nc2ccc(C(=O)O)c(Br)c2F)c(C)s1.
What is the InChIKey of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid?
The InChIKey is ZWKAINIVSBHWJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFNO2S/c1-7-6-11(9(3)21-7)8(2)18-12-5-4-10(15(19)20)13(16)14(12)17/h4-6,8,18H,1-3H3,(H,19,20).
What are the key properties of 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid?
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid has a molecular weight of 372.26 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).