3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

C15H16F3NO — CID 163672586

IUPAC3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCc1ccc(C2=NOC3CCCCC23)cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO/c1-9-6-7-10(8-12(9)15(16,17)18)14-11-4-2-3-5-13(11)20-19-14/h6-8,11,13H,2-5H2,1H3
InChIKeyJDWCDWXBIAZSQD-UHFFFAOYSA-N
MW283.29 g/mol
LogP4.31
Rot. Bonds1

About 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole

3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (PubChem CID 163672586) has the molecular formula C15H16F3NO and a molecular weight of 283.29 g/mol. Its IUPAC name is 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.

Molecular Properties

Compound Name3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
PubChem CID163672586
Molecular FormulaC15H16F3NO
Molecular Weight283.29 g/mol
Exact Mass283.12
IUPAC Name3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
SMILESCc1ccc(C2=NOC3CCCCC23)cc1C(F)(F)F
InChIInChI=1S/C15H16F3NO/c1-9-6-7-10(8-12(9)15(16,17)18)14-11-4-2-3-5-13(11)20-19-14/h6-8,11,13H,2-5H2,1H3
InChIKeyJDWCDWXBIAZSQD-UHFFFAOYSA-N
XLogP4.31
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl)-2-(trifluoromethyl)benzonitrile
CID 60195174
4-(4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
CID 60195262
4-(3a,4,5,6,7,8,9,9a-Octahydrocycloocta[d][1,2]oxazol-3-yl)-2-(trifluoromethyl)benzonitrile
CID 60195265
3-[4-Fluoro-2-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 71449648
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,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 60195176
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The IUPAC name of 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole (CID 163672586) is 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole.
What is the SMILES notation for 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The canonical SMILES for 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is Cc1ccc(C2=NOC3CCCCC23)cc1C(F)(F)F.
What is the InChIKey of 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
The InChIKey is JDWCDWXBIAZSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO/c1-9-6-7-10(8-12(9)15(16,17)18)14-11-4-2-3-5-13(11)20-19-14/h6-8,11,13H,2-5H2,1H3.
What are the key properties of 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole?
3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole has a molecular weight of 283.29 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-3-(trifluoromethyl)phenyl]-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole is sourced from PubChem (CID 163672586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).