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

C12H15F3N2O — CID 18509786

IUPAC1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NC1CCOCC1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)8-1-2-11(10(16)7-8)17-9-3-5-18-6-4-9/h1-2,7,9,17H,3-6,16H2
InChIKeyAIVUOLKBXGPRCT-UHFFFAOYSA-N
MW260.26 g/mol
LogP2.88
Rot. Bonds2

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

1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 18509786) has the molecular formula C12H15F3N2O and a molecular weight of 260.26 g/mol. Its IUPAC name is 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID18509786
Molecular FormulaC12H15F3N2O
Molecular Weight260.26 g/mol
Exact Mass260.11
IUPAC Name1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESNc1cc(C(F)(F)F)ccc1NC1CCOCC1
InChIInChI=1S/C12H15F3N2O/c13-12(14,15)8-1-2-11(10(16)7-8)17-9-3-5-18-6-4-9/h1-2,7,9,17H,3-6,16H2
InChIKeyAIVUOLKBXGPRCT-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine (CID 18509786) is 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine is Nc1cc(C(F)(F)F)ccc1NC1CCOCC1.
What is the InChIKey of 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is AIVUOLKBXGPRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O/c13-12(14,15)8-1-2-11(10(16)7-8)17-9-3-5-18-6-4-9/h1-2,7,9,17H,3-6,16H2.
What are the key properties of 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-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 1-N-(oxan-4-yl)-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 18509786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).