3-(5-bromo-2-fluoroanilino)butanoic acid

C10H11BrFNO2 — CID 43555615

IUPAC3-(5-bromo-2-fluoroanilino)butanoic acid
SMILESCC(CC(=O)O)Nc1cc(Br)ccc1F
InChIInChI=1S/C10H11BrFNO2/c1-6(4-10(14)15)13-9-5-7(11)2-3-8(9)12/h2-3,5-6,13H,4H2,1H3,(H,14,15)
InChIKeyHKTXWZRGPWTTBM-UHFFFAOYSA-N
MW276.10 g/mol
LogP2.86
Rot. Bonds4

About 3-(5-bromo-2-fluoroanilino)butanoic acid

3-(5-bromo-2-fluoroanilino)butanoic acid (PubChem CID 43555615) has the molecular formula C10H11BrFNO2 and a molecular weight of 276.10 g/mol. Its IUPAC name is 3-(5-bromo-2-fluoroanilino)butanoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-fluoroanilino)butanoic acid
PubChem CID43555615
Molecular FormulaC10H11BrFNO2
Molecular Weight276.10 g/mol
Exact Mass275.00
IUPAC Name3-(5-bromo-2-fluoroanilino)butanoic acid
SMILESCC(CC(=O)O)Nc1cc(Br)ccc1F
InChIInChI=1S/C10H11BrFNO2/c1-6(4-10(14)15)13-9-5-7(11)2-3-8(9)12/h2-3,5-6,13H,4H2,1H3,(H,14,15)
InChIKeyHKTXWZRGPWTTBM-UHFFFAOYSA-N
XLogP2.86
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.10
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(5-bromo-2-fluoroanilino)butanoate
CID 43555616
2-(5-bromo-2-fluoroanilino)acetic acid
CID 43555633
3-amino-4-(5-bromo-2-fluoroanilino)-4-oxobutanoic acid
CID 64895277
5-bromo-2-fluoro-N-heptan-2-ylaniline
CID 43555241
2-(5-bromo-2-fluoroanilino)-N-(1-methoxypropan-2-yl)acetamide
CID 54957373
3-(2,3,5-trifluoroanilino)butanoic acid
CID 62810258
methyl 3-(5-bromo-2-fluoroanilino)-2-methylbutanoate
CID 79391097
3-(4-fluoro-2-methylanilino)butanoic acid
CID 43536774
2-[1-(5-bromo-2-fluorophenyl)ethylamino]acetic acid
CID 82964590
3-[2-bromo-5-(trifluoromethyl)anilino]butanoic acid
CID 114042821
4-(5-bromo-2-fluoro-N-methylanilino)-3-methyl-4-oxobutanoic acid
CID 115164539
3-[(5-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 62907932

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluoroanilino)butanoic acid?
The IUPAC name of 3-(5-bromo-2-fluoroanilino)butanoic acid (CID 43555615) is 3-(5-bromo-2-fluoroanilino)butanoic acid.
What is the SMILES notation for 3-(5-bromo-2-fluoroanilino)butanoic acid?
The canonical SMILES for 3-(5-bromo-2-fluoroanilino)butanoic acid is CC(CC(=O)O)Nc1cc(Br)ccc1F.
What is the InChIKey of 3-(5-bromo-2-fluoroanilino)butanoic acid?
The InChIKey is HKTXWZRGPWTTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrFNO2/c1-6(4-10(14)15)13-9-5-7(11)2-3-8(9)12/h2-3,5-6,13H,4H2,1H3,(H,14,15).
What are the key properties of 3-(5-bromo-2-fluoroanilino)butanoic acid?
3-(5-bromo-2-fluoroanilino)butanoic acid has a molecular weight of 276.10 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluoroanilino)butanoic acid is sourced from PubChem (CID 43555615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).