4-[benzyl(2,2-difluoroethyl)amino]butanoic acid

C13H17F2NO2 — CID 119145583

IUPAC4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)CC(F)F
InChIInChI=1S/C13H17F2NO2/c14-12(15)10-16(8-4-7-13(17)18)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,18)
InChIKeyMJFUPRAEUSGXRO-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.62
Rot. Bonds8

About 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid

4-[benzyl(2,2-difluoroethyl)amino]butanoic acid (PubChem CID 119145583) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
PubChem CID119145583
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name4-[benzyl(2,2-difluoroethyl)amino]butanoic acid
SMILESO=C(O)CCCN(Cc1ccccc1)CC(F)F
InChIInChI=1S/C13H17F2NO2/c14-12(15)10-16(8-4-7-13(17)18)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,18)
InChIKeyMJFUPRAEUSGXRO-UHFFFAOYSA-N
XLogP2.62
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[benzyl(2,2-dimethylpropyl)amino]butanoic acid
CID 119135308
azane;3-(dibenzylamino)propanoic acid
CID 162310692
3-[benzyl-[(4-fluorophenyl)methyl]amino]propanoic acid
CID 82327653
(E)-18-(dibenzylamino)octadec-12-enoic acid
CID 18512777
4-[acetyl(benzyl)amino]butanoic acid
CID 92930357
3-[benzyl(2-hydroxyethyl)amino]propanoic acid
CID 43841843
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
4-(dibenzylamino)butanehydrazide
CID 130159101
5-[benzyl(ethyl)amino]pentan-2-one
CID 62050785
6-[benzyl(6-oxohexyl)amino]hexanoic acid;methanol
CID 168891926
4-[benzyl(2-phenylethyl)amino]-N-hydroxybutanamide
CID 155156496
3-[benzyl-[2-(furan-2-yl)-2-hydroxyethyl]amino]propanoic acid
CID 119152156

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid?
The IUPAC name of 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid (CID 119145583) is 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid.
What is the SMILES notation for 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid?
The canonical SMILES for 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid is O=C(O)CCCN(Cc1ccccc1)CC(F)F.
What is the InChIKey of 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid?
The InChIKey is MJFUPRAEUSGXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c14-12(15)10-16(8-4-7-13(17)18)9-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2,(H,17,18).
What are the key properties of 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid?
4-[benzyl(2,2-difluoroethyl)amino]butanoic acid has a molecular weight of 257.28 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(2,2-difluoroethyl)amino]butanoic acid is sourced from PubChem (CID 119145583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).