4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile

C15H13F3N2O — CID 71453284

IUPAC4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)12-7-9(8-19)5-6-10(12)14-11-3-1-2-4-13(11)21-20-14/h5-7,11,13H,1-4H2
InChIKeyZPKULMGMEASWIO-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.87
Rot. Bonds1

About 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile

4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 71453284) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID71453284
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)12-7-9(8-19)5-6-10(12)14-11-3-1-2-4-13(11)21-20-14/h5-7,11,13H,1-4H2
InChIKeyZPKULMGMEASWIO-UHFFFAOYSA-N
XLogP3.87
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile (CID 71453284) is 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2=NOC3CCCCC23)c(C(F)(F)F)c1.
What is the InChIKey of 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is ZPKULMGMEASWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)12-7-9(8-19)5-6-10(12)14-11-3-1-2-4-13(11)21-20-14/h5-7,11,13H,1-4H2.
What are the key properties of 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 3.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71453284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).