6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol

C16H27F2N3O — CID 57245700

IUPAC6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESCC(CC1CCCCC1)C(C(O)C(C)(F)CF)n1cncn1
InChIInChI=1S/C16H27F2N3O/c1-12(8-13-6-4-3-5-7-13)14(21-11-19-10-20-21)15(22)16(2,18)9-17/h10-15,22H,3-9H2,1-2H3
InChIKeyAJZNUAAZNDIFDD-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.48
Rot. Bonds7

About 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol

6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol (PubChem CID 57245700) has the molecular formula C16H27F2N3O and a molecular weight of 315.41 g/mol. Its IUPAC name is 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol.

Molecular Properties

Compound Name6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
PubChem CID57245700
Molecular FormulaC16H27F2N3O
Molecular Weight315.41 g/mol
Exact Mass315.21
IUPAC Name6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESCC(CC1CCCCC1)C(C(O)C(C)(F)CF)n1cncn1
InChIInChI=1S/C16H27F2N3O/c1-12(8-13-6-4-3-5-7-13)14(21-11-19-10-20-21)15(22)16(2,18)9-17/h10-15,22H,3-9H2,1-2H3
InChIKeyAJZNUAAZNDIFDD-UHFFFAOYSA-N
XLogP3.48
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
The IUPAC name of 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol (CID 57245700) is 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol.
What is the SMILES notation for 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
The canonical SMILES for 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol is CC(CC1CCCCC1)C(C(O)C(C)(F)CF)n1cncn1.
What is the InChIKey of 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
The InChIKey is AJZNUAAZNDIFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F2N3O/c1-12(8-13-6-4-3-5-7-13)14(21-11-19-10-20-21)15(22)16(2,18)9-17/h10-15,22H,3-9H2,1-2H3.
What are the key properties of 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol?
6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol has a molecular weight of 315.41 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclohexyl-1,2-difluoro-2,5-dimethyl-4-(1,2,4-triazol-1-yl)hexan-3-ol is sourced from PubChem (CID 57245700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).