3-(benzylamino)-3-(4-fluorophenyl)propanoic acid

C16H16FNO2 — CID 23067143

IUPAC3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)
InChIKeyZDLHTLFGEBFIRI-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.13
Rot. Bonds6

About 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid

3-(benzylamino)-3-(4-fluorophenyl)propanoic acid (PubChem CID 23067143) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
PubChem CID23067143
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name3-(benzylamino)-3-(4-fluorophenyl)propanoic acid
SMILESO=C(O)CC(NCc1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H16FNO2/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20)
InChIKeyZDLHTLFGEBFIRI-UHFFFAOYSA-N
XLogP3.13
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-(benzylamino)-3-phenylpropanoic acid
CID 753607
(3S)-3-(benzylamino)-3-(4-iodophenyl)propanoic acid
CID 69226862
(3R)-3-(benzylamino)-4-(4-fluorophenyl)butanoic acid
CID 69228674
(3R)-3-benzamido-3-(4-fluorophenyl)propanoic acid
CID 717556
(3S)-3-(4-fluorophenyl)-3-(furan-2-carbonylamino)propanoic acid
CID 783067
(3R)-3-(carbamoylamino)-3-(4-fluorophenyl)propanoic acid
CID 135070527
3-[(4-fluorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 4558174
(3S)-3-[(4-fluorophenyl)methylamino]butanoic acid
CID 69228997
benzyl (3R)-3-(benzylamino)-3-phenylpropanoate
CID 101135571
3-[(2-chlorobenzoyl)amino]-3-(4-fluorophenyl)propanoic acid
CID 3806957
(3S)-3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoic acid
CID 46944618
(3R)-3-[(3-bromophenyl)methylamino]-3-(4-methylphenyl)propanoic acid
CID 97342516

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid (CID 23067143) is 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid is O=C(O)CC(NCc1ccccc1)c1ccc(F)cc1.
What is the InChIKey of 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid?
The InChIKey is ZDLHTLFGEBFIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c17-14-8-6-13(7-9-14)15(10-16(19)20)18-11-12-4-2-1-3-5-12/h1-9,15,18H,10-11H2,(H,19,20).
What are the key properties of 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid?
3-(benzylamino)-3-(4-fluorophenyl)propanoic acid has a molecular weight of 273.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23067143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).