4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile

C13H13F3N2O — CID 63361800

IUPAC4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCCOC2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12-6-10(4-3-9(12)7-17)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2
InChIKeyCRXPSKVZYDJGHQ-UHFFFAOYSA-N
MW270.25 g/mol
LogP3.17
Rot. Bonds2

About 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile

4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile (PubChem CID 63361800) has the molecular formula C13H13F3N2O and a molecular weight of 270.25 g/mol. Its IUPAC name is 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
PubChem CID63361800
Molecular FormulaC13H13F3N2O
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCCOC2)cc1C(F)(F)F
InChIInChI=1S/C13H13F3N2O/c14-13(15,16)12-6-10(4-3-9(12)7-17)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2
InChIKeyCRXPSKVZYDJGHQ-UHFFFAOYSA-N
XLogP3.17
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-N-(oxan-3-yl)-2-(trifluoromethyl)benzene-1,4-diamine
CID 63360015
4-(oxolan-3-ylamino)benzene-1,2-dicarbonitrile
CID 107788481
4-(piperidin-4-ylamino)-2-(trifluoromethyl)benzonitrile
CID 43345818
4-[(2-ethyloxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 65482793
4-[[(1S,2S)-2-aminocyclohexyl]amino]-2-(trifluoromethyl)benzonitrile
CID 93453587
2-fluoro-5-(oxepan-4-ylamino)benzonitrile
CID 65079147
4-[(3-methylsulfanylcyclopentyl)amino]-2-(trifluoromethyl)benzonitrile
CID 103704206
N-[4-methyl-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081917
N-[4-bromo-3-(trifluoromethyl)phenyl]oxepan-4-amine
CID 65081576
2-bromo-3-fluoro-4-(oxan-3-ylamino)benzonitrile
CID 107533681
tert-butyl N-[4-[4-cyano-3-(trifluoromethyl)anilino]cyclohexyl]carbamate
CID 163399584
4-[[(1R)-2,3-dihydro-1H-inden-1-yl]amino]-2-(trifluoromethyl)benzonitrile
CID 68927590

Frequently Asked Questions

What is the IUPAC name of 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile (CID 63361800) is 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCCOC2)cc1C(F)(F)F.
What is the InChIKey of 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile?
The InChIKey is CRXPSKVZYDJGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O/c14-13(15,16)12-6-10(4-3-9(12)7-17)18-11-2-1-5-19-8-11/h3-4,6,11,18H,1-2,5,8H2.
What are the key properties of 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile?
4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile has a molecular weight of 270.25 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxan-3-ylamino)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63361800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).