2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile

C15H17F3N2O — CID 124881063

IUPAC2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
SMILESN#CCN[C@@H](c1cccc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)13-3-1-2-12(10-13)14(20-7-6-19)11-4-8-21-9-5-11/h1-3,10-11,14,20H,4-5,7-9H2/t14-/m1/s1
InChIKeyDPWVPAQLSGURIU-CQSZACIVSA-N
MW298.31 g/mol
LogP3.29
Rot. Bonds4

About 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile

2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile (PubChem CID 124881063) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
PubChem CID124881063
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
SMILESN#CCN[C@@H](c1cccc(C(F)(F)F)c1)C1CCOCC1
InChIInChI=1S/C15H17F3N2O/c16-15(17,18)13-3-1-2-12(10-13)14(20-7-6-19)11-4-8-21-9-5-11/h1-3,10-11,14,20H,4-5,7-9H2/t14-/m1/s1
InChIKeyDPWVPAQLSGURIU-CQSZACIVSA-N
XLogP3.29
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

Analyze 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile 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

N-[oxan-3-yl-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65332476
[cyclopropyl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193820
1-cycloheptyl-N-methyl-1-[3-(trifluoromethyl)phenyl]methanamine
CID 65399168
N-[3-bicyclo[3.1.0]hexanyl-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 115850632
N-[(3-methylcyclopentyl)-[3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 65412962
1-(oxolan-3-yl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]ethanamine
CID 115704677
[cyclobutyl-[3-(trifluoromethyl)phenyl]methyl]hydrazine
CID 105193958
2-[[(2E)-2-hydroxyimino-1-[3-(trifluoromethyl)phenyl]propyl]amino]acetonitrile
CID 88779772
2-[[cyclopentyl(phenyl)methyl]amino]acetonitrile
CID 56785981
N-methyl-N-(oxan-4-yl)-1-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 43610867
N-[[3-fluoro-4-(trifluoromethyl)phenyl]-(oxan-4-yl)methyl]ethanamine
CID 107289016
N-methyl-2-(oxolan-3-yl)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 103986937

Frequently Asked Questions

What is the IUPAC name of 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
The IUPAC name of 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile (CID 124881063) is 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile is N#CCN[C@@H](c1cccc(C(F)(F)F)c1)C1CCOCC1.
What is the InChIKey of 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
The InChIKey is DPWVPAQLSGURIU-CQSZACIVSA-N. The full InChI is InChI=1S/C15H17F3N2O/c16-15(17,18)13-3-1-2-12(10-13)14(20-7-6-19)11-4-8-21-9-5-11/h1-3,10-11,14,20H,4-5,7-9H2/t14-/m1/s1.
What are the key properties of 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile?
2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(R)-oxan-4-yl-[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile is sourced from PubChem (CID 124881063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).