2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol

C18H18F5N3O — CID 118917027

IUPAC2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol
SMILESOCC(C1CCC(F)(F)CC1)C1c2nc(C(F)(F)F)ccc2-c2cncn21
InChIInChI=1S/C18H18F5N3O/c19-17(20)5-3-10(4-6-17)12(8-27)16-15-11(13-7-24-9-26(13)16)1-2-14(25-15)18(21,22)23/h1-2,7,9-10,12,16,27H,3-6,8H2
InChIKeyCSTSLDKIPILZHW-UHFFFAOYSA-N
MW387.35 g/mol
LogP4.30
Rot. Bonds3

About 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol

2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol (PubChem CID 118917027) has the molecular formula C18H18F5N3O and a molecular weight of 387.35 g/mol. Its IUPAC name is 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol.

Molecular Properties

Compound Name2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol
PubChem CID118917027
Molecular FormulaC18H18F5N3O
Molecular Weight387.35 g/mol
Exact Mass387.14
IUPAC Name2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol
SMILESOCC(C1CCC(F)(F)CC1)C1c2nc(C(F)(F)F)ccc2-c2cncn21
InChIInChI=1S/C18H18F5N3O/c19-17(20)5-3-10(4-6-17)12(8-27)16-15-11(13-7-24-9-26(13)16)1-2-14(25-15)18(21,22)23/h1-2,7,9-10,12,16,27H,3-6,8H2
InChIKeyCSTSLDKIPILZHW-UHFFFAOYSA-N
XLogP4.30
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol?
The IUPAC name of 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol (CID 118917027) is 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol.
What is the SMILES notation for 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol?
The canonical SMILES for 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol is OCC(C1CCC(F)(F)CC1)C1c2nc(C(F)(F)F)ccc2-c2cncn21.
What is the InChIKey of 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol?
The InChIKey is CSTSLDKIPILZHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O/c19-17(20)5-3-10(4-6-17)12(8-27)16-15-11(13-7-24-9-26(13)16)1-2-14(25-15)18(21,22)23/h1-2,7,9-10,12,16,27H,3-6,8H2.
What are the key properties of 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol?
2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol has a molecular weight of 387.35 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-difluorocyclohexyl)-2-[10-(trifluoromethyl)-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl]ethanol is sourced from PubChem (CID 118917027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).