3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid

C16H15ClFNO2 — CID 95532653

IUPAC3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClFNO2/c17-13-4-2-6-15(10-13)19(8-7-16(20)21)11-12-3-1-5-14(18)9-12/h1-6,9-10H,7-8,11H2,(H,20,21)
InChIKeyTVNPVVBBJWIBAT-UHFFFAOYSA-N
MW307.75 g/mol
LogP3.96
Rot. Bonds6

About 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid

3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid (PubChem CID 95532653) has the molecular formula C16H15ClFNO2 and a molecular weight of 307.75 g/mol. Its IUPAC name is 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid.

Molecular Properties

Compound Name3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
PubChem CID95532653
Molecular FormulaC16H15ClFNO2
Molecular Weight307.75 g/mol
Exact Mass307.08
IUPAC Name3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1)c1cccc(Cl)c1
InChIInChI=1S/C16H15ClFNO2/c17-13-4-2-6-15(10-13)19(8-7-16(20)21)11-12-3-1-5-14(18)9-12/h1-6,9-10H,7-8,11H2,(H,20,21)
InChIKeyTVNPVVBBJWIBAT-UHFFFAOYSA-N
XLogP3.96
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.75
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-[(3-fluorophenyl)methyl]-3-methoxyanilino]propanoic acid
CID 82320063
2-[4-chloro-N-[(3-fluorophenyl)methyl]anilino]acetic acid
CID 60834960
3-[N-[(4-fluorophenyl)methyl]-3-methylanilino]propanoic acid
CID 82317416
2-[3-chloro-N-[(3-chloro-4-fluorophenyl)methyl]anilino]acetic acid
CID 81160826
2-[3-chloro-N-[(4-fluoro-3-methylphenyl)methyl]anilino]acetic acid
CID 65058188
3-[3-fluoro-N-(2-methylpropyl)anilino]propanoic acid
CID 82319254
3-(3-fluoro-N-phenacylanilino)propanoic acid
CID 82319710
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-[N-[(2,4-dichlorophenyl)methyl]anilino]propanoic acid
CID 60839245
3-[(3-fluorophenyl)methyl-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]amino]propanoic acid
CID 82310486
3-[(3-fluorophenyl)methyl-pentylamino]propanoic acid
CID 82330494
3-[N-[(5-fluoro-2-methylphenyl)methyl]anilino]propanoic acid
CID 105372393

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid?
The IUPAC name of 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid (CID 95532653) is 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid.
What is the SMILES notation for 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid?
The canonical SMILES for 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1)c1cccc(Cl)c1.
What is the InChIKey of 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid?
The InChIKey is TVNPVVBBJWIBAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO2/c17-13-4-2-6-15(10-13)19(8-7-16(20)21)11-12-3-1-5-14(18)9-12/h1-6,9-10H,7-8,11H2,(H,20,21).
What are the key properties of 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid?
3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid has a molecular weight of 307.75 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-N-[(3-fluorophenyl)methyl]anilino]propanoic acid is sourced from PubChem (CID 95532653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).