3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid

C10H9ClFNO3 — CID 114453723

IUPAC3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid
SMILESO=CNC(Cc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C10H9ClFNO3/c11-7-1-6(2-8(12)4-7)3-9(10(15)16)13-5-14/h1-2,4-5,9H,3H2,(H,13,14)(H,15,16)
InChIKeyMQLDHGCHAPJJGT-UHFFFAOYSA-N
MW245.64 g/mol
LogP1.22
Rot. Bonds5

About 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid

3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid (PubChem CID 114453723) has the molecular formula C10H9ClFNO3 and a molecular weight of 245.64 g/mol. Its IUPAC name is 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid
PubChem CID114453723
Molecular FormulaC10H9ClFNO3
Molecular Weight245.64 g/mol
Exact Mass245.03
IUPAC Name3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid
SMILESO=CNC(Cc1cc(F)cc(Cl)c1)C(=O)O
InChIInChI=1S/C10H9ClFNO3/c11-7-1-6(2-8(12)4-7)3-9(10(15)16)13-5-14/h1-2,4-5,9H,3H2,(H,13,14)(H,15,16)
InChIKeyMQLDHGCHAPJJGT-UHFFFAOYSA-N
XLogP1.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.64
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-formamido-3-phenylpropanoic acid;pyrazine
CID 174670017
[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid
CID 87450332
(2S)-3-(3,5-dichlorophenyl)-2-methylpropanoic acid
CID 95001565
ethyl 2-chloro-3-(3-chloro-5-fluorophenyl)propanoate
CID 107371228
2-[(3-chloro-5-fluorophenyl)methyl-methylamino]propanoic acid
CID 114454928
2-formamido-3-(4-pyrrol-1-ylphenyl)propanoic acid
CID 23458844
3-(1-ethylpyrrol-3-yl)-2-formamidopropanoic acid
CID 66399894
(2S)-3-(3-chlorophenyl)-2-(fluoroamino)propanoic acid
CID 174451213
3-(3,5-dichlorophenyl)-2-(spiro[2.2]pentane-2-carbonylamino)propanoic acid
CID 122108245
N-[(3-chloro-5-fluorophenyl)methyl]hydroxylamine
CID 114453047
(2S)-3-(3-fluorophenyl)-2-(methylamino)propanoic acid;sulfane
CID 158527905
(2S)-1-(3,5-difluorophenyl)-2-(methylamino)pentan-3-one
CID 58998587

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid?
The IUPAC name of 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid (CID 114453723) is 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid.
What is the SMILES notation for 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid?
The canonical SMILES for 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid is O=CNC(Cc1cc(F)cc(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid?
The InChIKey is MQLDHGCHAPJJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClFNO3/c11-7-1-6(2-8(12)4-7)3-9(10(15)16)13-5-14/h1-2,4-5,9H,3H2,(H,13,14)(H,15,16).
What are the key properties of 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid?
3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid has a molecular weight of 245.64 g/mol, XLogP of 1.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid is sourced from PubChem (CID 114453723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).