2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid

C13H15BrFNO2 — CID 107540532

IUPAC2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C13H15BrFNO2/c1-7-2-3-8(6-7)16-10-5-4-9(13(17)18)11(14)12(10)15/h4-5,7-8,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyCNEZJIVHJVRQKP-UHFFFAOYSA-N
MW316.17 g/mol
LogP3.89
Rot. Bonds3

About 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid

2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid (PubChem CID 107540532) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid
PubChem CID107540532
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid
SMILESCC1CCC(Nc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C13H15BrFNO2/c1-7-2-3-8(6-7)16-10-5-4-9(13(17)18)11(14)12(10)15/h4-5,7-8,16H,2-3,6H2,1H3,(H,17,18)
InChIKeyCNEZJIVHJVRQKP-UHFFFAOYSA-N
XLogP3.89
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(Butylamino)benzoic acid
CID 95946
4-(Ethylamino)benzoic acid
CID 2775249
4-[(4-Bromobenzyl)amino]benzoic acid
CID 834058
4-[(3-Bromobenzyl)amino]benzoic acid
CID 834064
4-[(Propan-2-yl)amino]benzoic acid
CID 283844
p-[2-(Cyclopentyl)ethylamino]benzoic acid
CID 20475798
3-Fluoro-4-(methylamino)benzoic acid
CID 18360082
4-[3-(3-Bromophenyl)propylamino]benzoic acid
CID 44279030
3-Bromo-4-(hexadecylamino)benzoic acid
CID 44279635
4-(Propylamino)benzoic acid
CID 3679274
4-(sec-Butylamino)benzoic acid
CID 12143388
4-(2-Ethylhexylamino)benzoic acid
CID 21660428

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid (CID 107540532) is 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid is CC1CCC(Nc2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid?
The InChIKey is CNEZJIVHJVRQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-7-2-3-8(6-7)16-10-5-4-9(13(17)18)11(14)12(10)15/h4-5,7-8,16H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid?
2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid has a molecular weight of 316.17 g/mol, XLogP of 3.89, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid is sourced from PubChem (CID 107540532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).