1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol

C14H13ClF3N3O — CID 166273719

IUPAC1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2cn(-c3ccc(F)cc3Cl)nn2)CCC(F)(F)CC1
InChIInChI=1S/C14H13ClF3N3O/c15-10-7-9(16)1-2-11(10)21-8-12(19-20-21)13(22)3-5-14(17,18)6-4-13/h1-2,7-8,22H,3-6H2
InChIKeyRMHXRXPIARXLDR-UHFFFAOYSA-N
MW331.73 g/mol
LogP3.46
Rot. Bonds2

About 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol

1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol (PubChem CID 166273719) has the molecular formula C14H13ClF3N3O and a molecular weight of 331.73 g/mol. Its IUPAC name is 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol.

Molecular Properties

Compound Name1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol
PubChem CID166273719
Molecular FormulaC14H13ClF3N3O
Molecular Weight331.73 g/mol
Exact Mass331.07
IUPAC Name1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol
SMILESOC1(c2cn(-c3ccc(F)cc3Cl)nn2)CCC(F)(F)CC1
InChIInChI=1S/C14H13ClF3N3O/c15-10-7-9(16)1-2-11(10)21-8-12(19-20-21)13(22)3-5-14(17,18)6-4-13/h1-2,7-8,22H,3-6H2
InChIKeyRMHXRXPIARXLDR-UHFFFAOYSA-N
XLogP3.46
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.73
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol?
The IUPAC name of 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol (CID 166273719) is 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol.
What is the SMILES notation for 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol?
The canonical SMILES for 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol is OC1(c2cn(-c3ccc(F)cc3Cl)nn2)CCC(F)(F)CC1.
What is the InChIKey of 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol?
The InChIKey is RMHXRXPIARXLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3O/c15-10-7-9(16)1-2-11(10)21-8-12(19-20-21)13(22)3-5-14(17,18)6-4-13/h1-2,7-8,22H,3-6H2.
What are the key properties of 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol?
1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol has a molecular weight of 331.73 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chloro-4-fluorophenyl)triazol-4-yl]-4,4-difluorocyclohexan-1-ol is sourced from PubChem (CID 166273719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).