4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine

C12H15F3N2O — CID 63360015

IUPAC4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCCOC2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-6-8(3-4-11(10)16)17-9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7,16H2
InChIKeyVCEMDJLGNHOINC-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.88
Rot. Bonds2

About 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine

4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine (PubChem CID 63360015) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
PubChem CID63360015
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
SMILESNc1ccc(NC2CCCOC2)cc1C(F)(F)F
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)10-6-8(3-4-11(10)16)17-9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7,16H2
InChIKeyVCEMDJLGNHOINC-UHFFFAOYSA-N
XLogP2.88
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine 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

4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
4-amino-N-(oxan-3-yl)-3-(trifluoromethyl)benzamide
CID 63362160
2-ethoxy-4-N-(oxan-3-yl)benzene-1,4-diamine
CID 55232763
N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081917
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081576
4-N-(2,3-dihydro-1H-inden-2-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 107844421
4-N-(oxolan-2-ylmethyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 43115523
4-N-(2-methylcyclopropyl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 62399118
2-amino-5-(oxolan-3-ylamino)benzamide
CID 80713796
1-[2-amino-5-(oxolan-3-ylamino)phenyl]ethanone
CID 104613018
N-[4-methyl-3-(trifluoromethyl)phenyl]cyclooctanamine
CID 63455762
N-[4-fluoro-3-(trifluoromethyl)phenyl]cycloheptanamine
CID 63453853

Frequently Asked Questions

What is the IUPAC name of 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The IUPAC name of 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine (CID 63360015) is 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine is Nc1ccc(NC2CCCOC2)cc1C(F)(F)F.
What is the InChIKey of 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
The InChIKey is VCEMDJLGNHOINC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)10-6-8(3-4-11(10)16)17-9-2-1-5-18-7-9/h3-4,6,9,17H,1-2,5,7,16H2.
What are the key properties of 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine?
4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine has a molecular weight of 260.26 g/mol, XLogP of 2.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine is sourced from PubChem (CID 63360015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).