2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid

C16H19F2NO3 — CID 120517973

IUPAC2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H19F2NO3/c17-16(18)8-6-13(7-9-16)15(22)19(11-14(20)21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,21)
InChIKeyIBFMVGIMXATYRP-UHFFFAOYSA-N
MW311.33 g/mol
LogP2.93
Rot. Bonds5

About 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid

2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid (PubChem CID 120517973) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
PubChem CID120517973
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid
SMILESO=C(O)CN(Cc1ccccc1)C(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C16H19F2NO3/c17-16(18)8-6-13(7-9-16)15(22)19(11-14(20)21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,21)
InChIKeyIBFMVGIMXATYRP-UHFFFAOYSA-N
XLogP2.93
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-chlorophenyl)methyl-(cyclopropanecarbonyl)amino]acetic acid
CID 119193487
N,N-dibenzylcyclohexanecarboxamide
CID 1371794
2-[cyclobutanecarbonyl(2-phenylethyl)amino]acetic acid
CID 119347597
N-benzyl-N-(cyanomethyl)cyclopropanecarboxamide
CID 61035902
2-[benzyl-[1-(cyclopropanecarbonyl)piperidine-3-carbonyl]amino]acetic acid
CID 119196915
N-benzyl-N-ethylcyclobutanecarboxamide
CID 110755489
3-amino-N-(2-amino-2-oxoethyl)-N-benzylcyclopentane-1-carboxamide
CID 119783021
N-benzyl-N-[2-(dimethylamino)ethyl]cyclopropanecarboxamide
CID 60666282
2-[benzyl-[(7R)-bicyclo[4.2.0]octa-1,3,5-triene-7-carbonyl]amino]acetic acid
CID 164641554
4-[benzyl(2,2-difluoroethyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120673939
N-benzyl-N-[(E)-2-methyl-3-phenylprop-2-enyl]cyclopentanecarboxamide
CID 42697729
1,1-difluorocyclopropane;2-phenylacetic acid
CID 165403189

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid?
The IUPAC name of 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid (CID 120517973) is 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid.
What is the SMILES notation for 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid?
The canonical SMILES for 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid is O=C(O)CN(Cc1ccccc1)C(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid?
The InChIKey is IBFMVGIMXATYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO3/c17-16(18)8-6-13(7-9-16)15(22)19(11-14(20)21)10-12-4-2-1-3-5-12/h1-5,13H,6-11H2,(H,20,21).
What are the key properties of 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid?
2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid has a molecular weight of 311.33 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4,4-difluorocyclohexanecarbonyl)amino]acetic acid is sourced from PubChem (CID 120517973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).