3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid

C17H16Cl2FNO2 — CID 23760891

IUPAC3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2FNO2/c18-15-6-3-13(9-16(15)19)11-21(8-7-17(22)23)10-12-1-4-14(20)5-2-12/h1-6,9H,7-8,10-11H2,(H,22,23)
InChIKeyOMZGFHFCSNBOPA-UHFFFAOYSA-N
MW356.22 g/mol
LogP4.61
Rot. Bonds7

About 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid

3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 23760891) has the molecular formula C17H16Cl2FNO2 and a molecular weight of 356.22 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID23760891
Molecular FormulaC17H16Cl2FNO2
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C17H16Cl2FNO2/c18-15-6-3-13(9-16(15)19)11-21(8-7-17(22)23)10-12-1-4-14(20)5-2-12/h1-6,9H,7-8,10-11H2,(H,22,23)
InChIKeyOMZGFHFCSNBOPA-UHFFFAOYSA-N
XLogP4.61
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 23760891) is 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)cc1)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is OMZGFHFCSNBOPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2FNO2/c18-15-6-3-13(9-16(15)19)11-21(8-7-17(22)23)10-12-1-4-14(20)5-2-12/h1-6,9H,7-8,10-11H2,(H,22,23).
What are the key properties of 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 356.22 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23760891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).