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

C15H13F3N2O — CID 71456789

IUPAC3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C2=NOC3CCCCC23)c1C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-9(8-19)4-3-6-11(13)14-10-5-1-2-7-12(10)21-20-14/h3-4,6,10,12H,1-2,5,7H2
InChIKeyFKIFEZANLJGVLI-UHFFFAOYSA-N
MW294.28 g/mol
LogP3.87
Rot. Bonds1

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

3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 71456789) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID71456789
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1cccc(C2=NOC3CCCCC23)c1C(F)(F)F
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-9(8-19)4-3-6-11(13)14-10-5-1-2-7-12(10)21-20-14/h3-4,6,10,12H,1-2,5,7H2
InChIKeyFKIFEZANLJGVLI-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 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile (CID 71456789) is 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1cccc(C2=NOC3CCCCC23)c1C(F)(F)F.
What is the InChIKey of 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is FKIFEZANLJGVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)13-9(8-19)4-3-6-11(13)14-10-5-1-2-7-12(10)21-20-14/h3-4,6,10,12H,1-2,5,7H2.
What are the key properties of 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(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 3-(3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71456789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).