4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile

C17H17F3N2O — CID 60195265

IUPAC4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESC1CCCC2C(CC1)C(=NO2)C3=CC(=C(C=C3)C#N)C(F)(F)F
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)14-9-11(7-8-12(14)10-21)16-13-5-3-1-2-4-6-15(13)23-22-16/h7-9,13,15H,1-6H2
InChIKeyNKSCWPBTNSEPOZ-UHFFFAOYSA-N
MW322.32 g/mol
LogP5.00
Rot. Bonds1

About 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile

4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 60195265) has the molecular formula C17H17F3N2O and a molecular weight of 322.32 g/mol. Its IUPAC name is 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID60195265
Molecular FormulaC17H17F3N2O
Molecular Weight322.32 g/mol
Exact Mass322.13
IUPAC Name4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
SMILESC1CCCC2C(CC1)C(=NO2)C3=CC(=C(C=C3)C#N)C(F)(F)F
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)14-9-11(7-8-12(14)10-21)16-13-5-3-1-2-4-6-15(13)23-22-16/h7-9,13,15H,1-6H2
InChIKeyNKSCWPBTNSEPOZ-UHFFFAOYSA-N
XLogP5.00
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity508

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(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

Related Compounds

4-(4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
CID 60195171
CID 60195174
CID 60195174
4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
CID 60195262
4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
CID 71456785
4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-3-(trifluoromethyl)benzonitrile
CID 71456787
3-(3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile
CID 71456789
4-[(3aR,6aR)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl]-2-(trifluoromethyl)benzonitrile
CID 60195267
4-[(3aS,6aS)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-3-yl]-2-(trifluoromethyl)benzonitrile
CID 60195551
4-[(3aS,7aS)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-3-yl]-2-(trifluoromethyl)benzonitrile
CID 168289293
3-[4-Fluoro-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
CID 71451461
4-(3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl)-3-(trifluoromethyl)benzonitrile
CID 71453284
3-[4-Fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazole
CID 71455003

Frequently Asked Questions

What is the IUPAC name of 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile (CID 60195265) is 4-(3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile is C1CCCC2C(CC1)C(=NO2)C3=CC(=C(C=C3)C#N)C(F)(F)F.
What is the InChIKey of 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is NKSCWPBTNSEPOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)14-9-11(7-8-12(14)10-21)16-13-5-3-1-2-4-6-15(13)23-22-16/h7-9,13,15H,1-6H2.
What are the key properties of 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile?
4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 322.32 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 60195265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).