4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile

C19H17F3N2O — CID 133474283

IUPAC4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCOC(c3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)16-10-13(12-23)6-7-17(16)24-15-8-9-25-18(11-15)14-4-2-1-3-5-14/h1-7,10,15,18,24H,8-9,11H2
InChIKeyVOXKBNZDCXFRRQ-UHFFFAOYSA-N
MW346.35 g/mol
LogP4.91
Rot. Bonds3

About 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile

4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile (PubChem CID 133474283) has the molecular formula C19H17F3N2O and a molecular weight of 346.35 g/mol. Its IUPAC name is 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile
PubChem CID133474283
Molecular FormulaC19H17F3N2O
Molecular Weight346.35 g/mol
Exact Mass346.13
IUPAC Name4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(NC2CCOC(c3ccccc3)C2)c(C(F)(F)F)c1
InChIInChI=1S/C19H17F3N2O/c20-19(21,22)16-10-13(12-23)6-7-17(16)24-15-8-9-25-18(11-15)14-4-2-1-3-5-14/h1-7,10,15,18,24H,8-9,11H2
InChIKeyVOXKBNZDCXFRRQ-UHFFFAOYSA-N
XLogP4.91
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile (CID 133474283) is 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(NC2CCOC(c3ccccc3)C2)c(C(F)(F)F)c1.
What is the InChIKey of 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile?
The InChIKey is VOXKBNZDCXFRRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O/c20-19(21,22)16-10-13(12-23)6-7-17(16)24-15-8-9-25-18(11-15)14-4-2-1-3-5-14/h1-7,10,15,18,24H,8-9,11H2.
What are the key properties of 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile?
4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile has a molecular weight of 346.35 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-phenyloxan-4-yl)amino]-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 133474283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).