3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid

C11H13BrFNO2 — CID 115052613

IUPAC3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid
SMILESCC(F)c1ccc(NCCC(=O)O)c(Br)c1
InChIInChI=1S/C11H13BrFNO2/c1-7(13)8-2-3-10(9(12)6-8)14-5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)
InChIKeyZHXGPCNGDNBPMS-UHFFFAOYSA-N
MW290.13 g/mol
LogP3.37
Rot. Bonds5

About 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid

3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid (PubChem CID 115052613) has the molecular formula C11H13BrFNO2 and a molecular weight of 290.13 g/mol. Its IUPAC name is 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid
PubChem CID115052613
Molecular FormulaC11H13BrFNO2
Molecular Weight290.13 g/mol
Exact Mass289.01
IUPAC Name3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid
SMILESCC(F)c1ccc(NCCC(=O)O)c(Br)c1
InChIInChI=1S/C11H13BrFNO2/c1-7(13)8-2-3-10(9(12)6-8)14-5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,15,16)
InChIKeyZHXGPCNGDNBPMS-UHFFFAOYSA-N
XLogP3.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.13
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
3-(2-methyl-5-propan-2-ylanilino)propanoic acid
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3-(2-bromo-5-fluoroanilino)propanoic acid
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2-[4-(1-fluoroethyl)-2-hydroxyanilino]acetic acid
CID 115028181
2-bromo-4-(1-fluoroethyl)-N-(2-pyrrolidin-3-ylethyl)aniline
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CID 62623782
4-[2-(2-bromo-4-cyanoanilino)ethyl]-5-methylhexanoic acid
CID 82785130
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
3-(4-bromo-2-iodoanilino)propanoic acid
CID 131118680
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
3-(2,4-dibromoanilino)-N,N-dimethylpropanamide
CID 61473010
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CID 82796914

Frequently Asked Questions

What is the IUPAC name of 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid (CID 115052613) is 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid is CC(F)c1ccc(NCCC(=O)O)c(Br)c1.
What is the InChIKey of 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid?
The InChIKey is ZHXGPCNGDNBPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrFNO2/c1-7(13)8-2-3-10(9(12)6-8)14-5-4-11(15)16/h2-3,6-7,14H,4-5H2,1H3,(H,15,16).
What are the key properties of 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid?
3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid has a molecular weight of 290.13 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromo-4-(1-fluoroethyl)anilino]propanoic acid is sourced from PubChem (CID 115052613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).