3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid

C15H13ClFNO2 — CID 175132631

IUPAC3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid
SMILESNc1c(F)cc(Cl)cc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H13ClFNO2/c16-11-7-12(15(18)13(17)8-11)10-4-1-9(2-5-10)3-6-14(19)20/h1-2,4-5,7-8H,3,6,18H2,(H,19,20)
InChIKeyGFGUWBVCKGZWMR-UHFFFAOYSA-N
MW293.73 g/mol
LogP3.75
Rot. Bonds4

About 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid

3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid (PubChem CID 175132631) has the molecular formula C15H13ClFNO2 and a molecular weight of 293.73 g/mol. Its IUPAC name is 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid
PubChem CID175132631
Molecular FormulaC15H13ClFNO2
Molecular Weight293.73 g/mol
Exact Mass293.06
IUPAC Name3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid
SMILESNc1c(F)cc(Cl)cc1-c1ccc(CCC(=O)O)cc1
InChIInChI=1S/C15H13ClFNO2/c16-11-7-12(15(18)13(17)8-11)10-4-1-9(2-5-10)3-6-14(19)20/h1-2,4-5,7-8H,3,6,18H2,(H,19,20)
InChIKeyGFGUWBVCKGZWMR-UHFFFAOYSA-N
XLogP3.75
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.73
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-Amino-3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 123716862
Ethyl 2-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]acetate
CID 151748910
Ethyl 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoate
CID 156767959
2-(2-Amino-5-chlorophenyl)-2,2-difluoroacetic acid
CID 70313620
2-[2-Amino-5-chloro-3-(2-fluorophenyl)phenyl]acetic acid
CID 70526996
2-(4-Aminophenyl)-3-(2-chloro-6-fluorophenyl)propanoic acid
CID 82026714
1-(2-Amino-5-chlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702443
1-(2-Amino-3,5-dichlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702444
1-(2-Amino-3-chlorophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 106702450
3-Chloroaniline;2-[4-(trifluoromethyl)phenyl]acetic acid
CID 161742512
4-(2-Amino-5-chloro-3-fluorophenyl)but-3-enoic acid
CID 170483610
2-(2-Amino-3-chloro-4-fluorophenyl)acetic acid
CID 171033951

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid (CID 175132631) is 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid is Nc1c(F)cc(Cl)cc1-c1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid?
The InChIKey is GFGUWBVCKGZWMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFNO2/c16-11-7-12(15(18)13(17)8-11)10-4-1-9(2-5-10)3-6-14(19)20/h1-2,4-5,7-8H,3,6,18H2,(H,19,20).
What are the key properties of 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid?
3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid has a molecular weight of 293.73 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-amino-5-chloro-3-fluorophenyl)phenyl]propanoic acid is sourced from PubChem (CID 175132631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).