6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol

C18H22FN3O — CID 54267595

IUPAC6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
SMILESCC1(C)CCCC(=Cc2ccc(F)cc2)C1(O)Cn1cncn1
InChIInChI=1S/C18H22FN3O/c1-17(2)9-3-4-15(10-14-5-7-16(19)8-6-14)18(17,23)11-22-13-20-12-21-22/h5-8,10,12-13,23H,3-4,9,11H2,1-2H3
InChIKeyRHVSGRWWSHTNQR-UHFFFAOYSA-N
MW315.39 g/mol
LogP3.44
Rot. Bonds3

About 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol

6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol (PubChem CID 54267595) has the molecular formula C18H22FN3O and a molecular weight of 315.39 g/mol. Its IUPAC name is 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol.

Molecular Properties

Compound Name6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
PubChem CID54267595
Molecular FormulaC18H22FN3O
Molecular Weight315.39 g/mol
Exact Mass315.17
IUPAC Name6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol
SMILESCC1(C)CCCC(=Cc2ccc(F)cc2)C1(O)Cn1cncn1
InChIInChI=1S/C18H22FN3O/c1-17(2)9-3-4-15(10-14-5-7-16(19)8-6-14)18(17,23)11-22-13-20-12-21-22/h5-8,10,12-13,23H,3-4,9,11H2,1-2H3
InChIKeyRHVSGRWWSHTNQR-UHFFFAOYSA-N
XLogP3.44
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
The IUPAC name of 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol (CID 54267595) is 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol.
What is the SMILES notation for 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
The canonical SMILES for 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol is CC1(C)CCCC(=Cc2ccc(F)cc2)C1(O)Cn1cncn1.
What is the InChIKey of 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
The InChIKey is RHVSGRWWSHTNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O/c1-17(2)9-3-4-15(10-14-5-7-16(19)8-6-14)18(17,23)11-22-13-20-12-21-22/h5-8,10,12-13,23H,3-4,9,11H2,1-2H3.
What are the key properties of 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol?
6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol has a molecular weight of 315.39 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluorophenyl)methylidene]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclohexan-1-ol is sourced from PubChem (CID 54267595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).