3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid

C16H15F2NO2 — CID 4164890

IUPAC3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid
SMILESO=C(O)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15F2NO2/c17-16(18,15(20)21)14(13-9-5-2-6-10-13)19-11-12-7-3-1-4-8-12/h1-10,14,19H,11H2,(H,20,21)
InChIKeyIQOOVWKNDOJFNN-UHFFFAOYSA-N
MW291.30 g/mol
LogP3.24
Rot. Bonds6

About 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid

3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid (PubChem CID 4164890) has the molecular formula C16H15F2NO2 and a molecular weight of 291.30 g/mol. Its IUPAC name is 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid
PubChem CID4164890
Molecular FormulaC16H15F2NO2
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid
SMILESO=C(O)C(F)(F)C(NCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H15F2NO2/c17-16(18,15(20)21)14(13-9-5-2-6-10-13)19-11-12-7-3-1-4-8-12/h1-10,14,19H,11H2,(H,20,21)
InChIKeyIQOOVWKNDOJFNN-UHFFFAOYSA-N
XLogP3.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid?
The IUPAC name of 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid (CID 4164890) is 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid.
What is the SMILES notation for 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid?
The canonical SMILES for 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid is O=C(O)C(F)(F)C(NCc1ccccc1)c1ccccc1.
What is the InChIKey of 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid?
The InChIKey is IQOOVWKNDOJFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2NO2/c17-16(18,15(20)21)14(13-9-5-2-6-10-13)19-11-12-7-3-1-4-8-12/h1-10,14,19H,11H2,(H,20,21).
What are the key properties of 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid?
3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid has a molecular weight of 291.30 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-2,2-difluoro-3-phenylpropanoic acid is sourced from PubChem (CID 4164890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).