4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile

C15H17F3N2O — CID 65482793

IUPAC4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC1CC(Nc2ccc(C#N)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C15H17F3N2O/c1-2-13-7-12(5-6-21-13)20-11-4-3-10(9-19)14(8-11)15(16,17)18/h3-4,8,12-13,20H,2,5-7H2,1H3
InChIKeyBPDXKDRVYDCALK-UHFFFAOYSA-N
MW298.31 g/mol
LogP3.95
Rot. Bonds3

About 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile

4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 65482793) has the molecular formula C15H17F3N2O and a molecular weight of 298.31 g/mol. Its IUPAC name is 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID65482793
Molecular FormulaC15H17F3N2O
Molecular Weight298.31 g/mol
Exact Mass298.13
IUPAC Name4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
SMILESCCC1CC(Nc2ccc(C#N)c(C(F)(F)F)c2)CCO1
InChIInChI=1S/C15H17F3N2O/c1-2-13-7-12(5-6-21-13)20-11-4-3-10(9-19)14(8-11)15(16,17)18/h3-4,8,12-13,20H,2,5-7H2,1H3
InChIKeyBPDXKDRVYDCALK-UHFFFAOYSA-N
XLogP3.95
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
CID 103704206
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
CID 63361800
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
N-(4-bromo-3-chlorophenyl)-2-ethyloxan-4-amine
CID 107619416
4-[methyl-[[(2R)-oxolan-2-yl]methyl]amino]-2-(trifluoromethyl)benzonitrile
CID 94198194
4-(2,2-dimethylhydrazinyl)-2-(trifluoromethyl)benzonitrile
CID 83016971
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyloxolane-3-carboxamide
CID 79755355
4-(cyclopropylmethylamino)-2-(trifluoromethyl)benzonitrile
CID 11481851
2-methyl-4-(oxan-4-ylamino)benzonitrile
CID 81273340
N-[4-cyano-3-(trifluoromethyl)phenyl]propane-1-sulfonamide
CID 65483984
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
4-(pentylamino)-2-(trifluoromethyl)benzonitrile
CID 43138516

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile (CID 65482793) is 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile is CCC1CC(Nc2ccc(C#N)c(C(F)(F)F)c2)CCO1.
What is the InChIKey of 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is BPDXKDRVYDCALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2O/c1-2-13-7-12(5-6-21-13)20-11-4-3-10(9-19)14(8-11)15(16,17)18/h3-4,8,12-13,20H,2,5-7H2,1H3.
What are the key properties of 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 298.31 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 65482793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).