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

C17H17BrFNO2 — CID 23822031

IUPAC3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H17BrFNO2/c18-15-3-1-2-14(10-15)12-20(9-8-17(21)22)11-13-4-6-16(19)7-5-13/h1-7,10H,8-9,11-12H2,(H,21,22)
InChIKeyQSPUCBZSCOEFQH-UHFFFAOYSA-N
MW366.23 g/mol
LogP4.07
Rot. Bonds7

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

3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid (PubChem CID 23822031) has the molecular formula C17H17BrFNO2 and a molecular weight of 366.23 g/mol. Its IUPAC name is 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid
PubChem CID23822031
Molecular FormulaC17H17BrFNO2
Molecular Weight366.23 g/mol
Exact Mass365.04
IUPAC Name3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1ccc(F)cc1)Cc1cccc(Br)c1
InChIInChI=1S/C17H17BrFNO2/c18-15-3-1-2-14(10-15)12-20(9-8-17(21)22)11-13-4-6-16(19)7-5-13/h1-7,10H,8-9,11-12H2,(H,21,22)
InChIKeyQSPUCBZSCOEFQH-UHFFFAOYSA-N
XLogP4.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.23
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid (CID 23822031) is 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1ccc(F)cc1)Cc1cccc(Br)c1.
What is the InChIKey of 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
The InChIKey is QSPUCBZSCOEFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrFNO2/c18-15-3-1-2-14(10-15)12-20(9-8-17(21)22)11-13-4-6-16(19)7-5-13/h1-7,10H,8-9,11-12H2,(H,21,22).
What are the key properties of 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid?
3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid has a molecular weight of 366.23 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 23822031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).