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

C17H18F3N3O — CID 118916953

IUPAC1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C17H18F3N3O/c18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10/h1-2,8-10,12,14,24H,3-7H2
InChIKeyNXLGPRXUTYBUQS-UHFFFAOYSA-N
MW337.35 g/mol
LogP3.56
Rot. Bonds3

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

1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (PubChem CID 118916953) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
PubChem CID118916953
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1
InChIInChI=1S/C17H18F3N3O/c18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10/h1-2,8-10,12,14,24H,3-7H2
InChIKeyNXLGPRXUTYBUQS-UHFFFAOYSA-N
XLogP3.56
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-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 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (CID 118916953) is 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-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 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is OC(CC1c2nc(F)ccc2-c2cncn21)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The InChIKey is NXLGPRXUTYBUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c18-15-2-1-11-13-8-21-9-23(13)12(16(11)22-15)7-14(24)10-3-5-17(19,20)6-4-10/h1-2,8-10,12,14,24H,3-7H2.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
1-(4,4-difluorocyclohexyl)-2-(10-fluoro-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 337.35 g/mol, XLogP of 3.56, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-(10-fluoro-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 118916953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).