4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile

C16H15F3N2O — CID 71456785

IUPAC4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)13-8-10(9-20)6-7-11(13)15-12-4-2-1-3-5-14(12)22-21-15/h6-8,12,14H,1-5H2
InChIKeyBCVYSUNPFXKMQP-UHFFFAOYSA-N
MW308.30 g/mol
LogP4.26
Rot. Bonds1

About 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile

4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile (PubChem CID 71456785) has the molecular formula C16H15F3N2O and a molecular weight of 308.30 g/mol. Its IUPAC name is 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
PubChem CID71456785
Molecular FormulaC16H15F3N2O
Molecular Weight308.30 g/mol
Exact Mass308.11
IUPAC Name4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1
InChIInChI=1S/C16H15F3N2O/c17-16(18,19)13-8-10(9-20)6-7-11(13)15-12-4-2-1-3-5-14(12)22-21-15/h6-8,12,14H,1-5H2
InChIKeyBCVYSUNPFXKMQP-UHFFFAOYSA-N
XLogP4.26
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile (CID 71456785) is 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2=NOC3CCCCCC23)c(C(F)(F)F)c1.
What is the InChIKey of 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
The InChIKey is BCVYSUNPFXKMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N2O/c17-16(18,19)13-8-10(9-20)6-7-11(13)15-12-4-2-1-3-5-14(12)22-21-15/h6-8,12,14H,1-5H2.
What are the key properties of 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile?
4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile has a molecular weight of 308.30 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 71456785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).