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

C14H23F2N3O — CID 68947402

IUPAC1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESOC(CCC(F)F)C(CC1CCCCC1)n1cncn1
InChIInChI=1S/C14H23F2N3O/c15-14(16)7-6-13(20)12(19-10-17-9-18-19)8-11-4-2-1-3-5-11/h9-14,20H,1-8H2
InChIKeyKTXHETDDBCPUGM-UHFFFAOYSA-N
MW287.35 g/mol
LogP3.20
Rot. Bonds7

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

1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol (PubChem CID 68947402) has the molecular formula C14H23F2N3O and a molecular weight of 287.35 g/mol. Its IUPAC name is 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol.

Molecular Properties

Compound Name1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol
PubChem CID68947402
Molecular FormulaC14H23F2N3O
Molecular Weight287.35 g/mol
Exact Mass287.18
IUPAC Name1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol
SMILESOC(CCC(F)F)C(CC1CCCCC1)n1cncn1
InChIInChI=1S/C14H23F2N3O/c15-14(16)7-6-13(20)12(19-10-17-9-18-19)8-11-4-2-1-3-5-11/h9-14,20H,1-8H2
InChIKeyKTXHETDDBCPUGM-UHFFFAOYSA-N
XLogP3.20
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.35
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol?
The IUPAC name of 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol (CID 68947402) is 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol.
What is the SMILES notation for 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol?
The canonical SMILES for 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol is OC(CCC(F)F)C(CC1CCCCC1)n1cncn1.
What is the InChIKey of 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol?
The InChIKey is KTXHETDDBCPUGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F2N3O/c15-14(16)7-6-13(20)12(19-10-17-9-18-19)8-11-4-2-1-3-5-11/h9-14,20H,1-8H2.
What are the key properties of 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol?
1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol has a molecular weight of 287.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-6,6-difluoro-2-(1,2,4-triazol-1-yl)hexan-3-ol is sourced from PubChem (CID 68947402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).