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

C9H9BrFNO2 — CID 107635600

IUPAC3-(2-bromo-5-fluoroanilino)propanoic acid
SMILESO=C(O)CCNc1cc(F)ccc1Br
InChIInChI=1S/C9H9BrFNO2/c10-7-2-1-6(11)5-8(7)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyPCWYJBRJYJHJOB-UHFFFAOYSA-N
MW262.08 g/mol
LogP2.47
Rot. Bonds4

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

3-(2-bromo-5-fluoroanilino)propanoic acid (PubChem CID 107635600) has the molecular formula C9H9BrFNO2 and a molecular weight of 262.08 g/mol. Its IUPAC name is 3-(2-bromo-5-fluoroanilino)propanoic acid.

Molecular Properties

Compound Name3-(2-bromo-5-fluoroanilino)propanoic acid
PubChem CID107635600
Molecular FormulaC9H9BrFNO2
Molecular Weight262.08 g/mol
Exact Mass260.98
IUPAC Name3-(2-bromo-5-fluoroanilino)propanoic acid
SMILESO=C(O)CCNc1cc(F)ccc1Br
InChIInChI=1S/C9H9BrFNO2/c10-7-2-1-6(11)5-8(7)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14)
InChIKeyPCWYJBRJYJHJOB-UHFFFAOYSA-N
XLogP2.47
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.08
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-fluoroanilino)propanoic acid
CID 28939323
5-(2-bromo-5-fluoroanilino)-5-oxopentanoic acid
CID 104573927
3-(5-bromo-2,4-difluoroanilino)propanoic acid
CID 102853464
4-(2-bromo-5-fluoroanilino)pentanoic acid
CID 107633429
4-(2-bromo-5-fluoroanilino)-2-methylbutan-2-ol
CID 104952393
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
2-bromo-5-fluoro-N-(2-methoxyethyl)aniline
CID 107635967
3-[(2-bromo-4-fluorophenyl)methylamino]propanoic acid
CID 43466684
6-(2-chloro-5-fluoroanilino)hexanoic acid
CID 107528389
(2-bromo-5-fluorophenyl)urea
CID 99639427
2-bromo-N-(2,2-difluoroethyl)-5-fluoroaniline
CID 107635577
N-(2-bromophenyl)-3-(2,4-difluoroanilino)propanamide
CID 109042099

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-fluoroanilino)propanoic acid?
The IUPAC name of 3-(2-bromo-5-fluoroanilino)propanoic acid (CID 107635600) is 3-(2-bromo-5-fluoroanilino)propanoic acid.
What is the SMILES notation for 3-(2-bromo-5-fluoroanilino)propanoic acid?
The canonical SMILES for 3-(2-bromo-5-fluoroanilino)propanoic acid is O=C(O)CCNc1cc(F)ccc1Br.
What is the InChIKey of 3-(2-bromo-5-fluoroanilino)propanoic acid?
The InChIKey is PCWYJBRJYJHJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrFNO2/c10-7-2-1-6(11)5-8(7)12-4-3-9(13)14/h1-2,5,12H,3-4H2,(H,13,14).
What are the key properties of 3-(2-bromo-5-fluoroanilino)propanoic acid?
3-(2-bromo-5-fluoroanilino)propanoic acid has a molecular weight of 262.08 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-fluoroanilino)propanoic acid is sourced from PubChem (CID 107635600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).