8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

C16H17ClF3N3O — CID 146588943

IUPAC8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESFC(F)(F)C1CCC(c2cc3nc4c(c(Cl)n3n2)CCOC4)CC1
InChIInChI=1S/C16H17ClF3N3O/c17-15-11-5-6-24-8-13(11)21-14-7-12(22-23(14)15)9-1-3-10(4-2-9)16(18,19)20/h7,9-10H,1-6,8H2
InChIKeyUXTHLHXTVFRTPP-UHFFFAOYSA-N
MW359.78 g/mol
LogP4.29
Rot. Bonds1

About 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene

8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (PubChem CID 146588943) has the molecular formula C16H17ClF3N3O and a molecular weight of 359.78 g/mol. Its IUPAC name is 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.

Molecular Properties

Compound Name8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
PubChem CID146588943
Molecular FormulaC16H17ClF3N3O
Molecular Weight359.78 g/mol
Exact Mass359.10
IUPAC Name8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene
SMILESFC(F)(F)C1CCC(c2cc3nc4c(c(Cl)n3n2)CCOC4)CC1
InChIInChI=1S/C16H17ClF3N3O/c17-15-11-5-6-24-8-13(11)21-14-7-12(22-23(14)15)9-1-3-10(4-2-9)16(18,19)20/h7,9-10H,1-6,8H2
InChIKeyUXTHLHXTVFRTPP-UHFFFAOYSA-N
XLogP4.29
TPSA39.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.78
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The IUPAC name of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene (CID 146588943) is 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene.
What is the SMILES notation for 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The canonical SMILES for 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is FC(F)(F)C1CCC(c2cc3nc4c(c(Cl)n3n2)CCOC4)CC1.
What is the InChIKey of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
The InChIKey is UXTHLHXTVFRTPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N3O/c17-15-11-5-6-24-8-13(11)21-14-7-12(22-23(14)15)9-1-3-10(4-2-9)16(18,19)20/h7,9-10H,1-6,8H2.
What are the key properties of 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene?
8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene has a molecular weight of 359.78 g/mol, XLogP of 4.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene is sourced from PubChem (CID 146588943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).