2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

C12H15BrFNO4 — CID 106162699

IUPAC2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H15BrFNO4/c1-19-6-7(4-5-16)15-9-3-2-8(12(17)18)10(13)11(9)14/h2-3,7,15-16H,4-6H2,1H3,(H,17,18)
InChIKeyZYYONFAFECEIPZ-UHFFFAOYSA-N
MW336.16 g/mol
LogP2.10
Rot. Bonds7

About 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid

2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (PubChem CID 106162699) has the molecular formula C12H15BrFNO4 and a molecular weight of 336.16 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
PubChem CID106162699
Molecular FormulaC12H15BrFNO4
Molecular Weight336.16 g/mol
Exact Mass335.02
IUPAC Name2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
SMILESCOCC(CCO)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H15BrFNO4/c1-19-6-7(4-5-16)15-9-3-2-8(12(17)18)10(13)11(9)14/h2-3,7,15-16H,4-6H2,1H3,(H,17,18)
InChIKeyZYYONFAFECEIPZ-UHFFFAOYSA-N
XLogP2.10
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.16
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162709
2-fluoro-6-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 114152202
4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-2-(trifluoromethyl)benzoic acid
CID 106162705
3-chloro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162697
2-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]-5-nitrobenzoic acid
CID 106161834
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
CID 107540488
2-fluoro-4-[[(4-hydroxy-1-methoxybutan-2-yl)amino]methyl]benzoic acid
CID 106162247
2-[(4-hydroxy-1-methoxybutan-2-yl)amino]-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 106162711
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-4-(1-methoxypentan-2-ylamino)benzoic acid
CID 107282124
2-bromo-4-[2-(2,2-difluoroethoxy)ethylamino]-3-fluorobenzoic acid
CID 114129111

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid (CID 106162699) is 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is COCC(CCO)Nc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
The InChIKey is ZYYONFAFECEIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO4/c1-19-6-7(4-5-16)15-9-3-2-8(12(17)18)10(13)11(9)14/h2-3,7,15-16H,4-6H2,1H3,(H,17,18).
What are the key properties of 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid?
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid has a molecular weight of 336.16 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid is sourced from PubChem (CID 106162699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).