2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid

C12H11BrFNO2 — CID 107540488

IUPAC2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
SMILESC#CCC(C)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H11BrFNO2/c1-3-4-7(2)15-9-6-5-8(12(16)17)10(13)11(9)14/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyFVWHOBTVXYBPBH-UHFFFAOYSA-N
MW300.13 g/mol
LogP3.11
Rot. Bonds4

About 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid

2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid (PubChem CID 107540488) has the molecular formula C12H11BrFNO2 and a molecular weight of 300.13 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
PubChem CID107540488
Molecular FormulaC12H11BrFNO2
Molecular Weight300.13 g/mol
Exact Mass299.00
IUPAC Name2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid
SMILESC#CCC(C)Nc1ccc(C(=O)O)c(Br)c1F
InChIInChI=1S/C12H11BrFNO2/c1-3-4-7(2)15-9-6-5-8(12(16)17)10(13)11(9)14/h1,5-7,15H,4H2,2H3,(H,16,17)
InChIKeyFVWHOBTVXYBPBH-UHFFFAOYSA-N
XLogP3.11
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.13
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(1-ethylsulfanylpropan-2-ylamino)-3-fluorobenzoic acid
CID 107540507
2,3-difluoro-4-(hex-5-yn-3-ylamino)benzoic acid
CID 113477703
2-bromo-3-fluoro-4-[4-(furan-2-yl)butan-2-ylamino]benzoic acid
CID 107540073
2-bromo-3-fluoro-4-(1-thiophen-3-ylpropan-2-ylamino)benzoic acid
CID 107540068
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2,3-difluoro-4-(4-hydroxybutan-2-ylamino)benzoic acid
CID 83187633
2-bromo-3-fluoro-4-[1-(5-methylfuran-2-yl)ethylamino]benzoic acid
CID 107540006
4-fluoro-2-nitro-5-(pent-4-yn-2-ylamino)benzoic acid
CID 113477603
2-bromo-3-fluoro-4-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzoic acid
CID 106162699
2-bromo-3-fluoro-4-(1-thiophen-3-ylethylamino)benzoic acid
CID 107540257
2-bromo-3-fluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzoic acid
CID 107540046
2-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-3-fluorobenzoic acid
CID 107540043

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid (CID 107540488) is 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid is C#CCC(C)Nc1ccc(C(=O)O)c(Br)c1F.
What is the InChIKey of 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid?
The InChIKey is FVWHOBTVXYBPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrFNO2/c1-3-4-7(2)15-9-6-5-8(12(16)17)10(13)11(9)14/h1,5-7,15H,4H2,2H3,(H,16,17).
What are the key properties of 2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid?
2-bromo-3-fluoro-4-(pent-4-yn-2-ylamino)benzoic acid has a molecular weight of 300.13 g/mol, XLogP of 3.11, 4 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-(pent-4-yn-2-ylamino)benzoic acid is sourced from PubChem (CID 107540488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).