1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol

C14H17ClF3NO — CID 106971574

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol
SMILESCC1(C)CCCC(O)(c2ccc(C(F)(F)F)nc2Cl)C1
InChIInChI=1S/C14H17ClF3NO/c1-12(2)6-3-7-13(20,8-12)9-4-5-10(14(16,17)18)19-11(9)15/h4-5,20H,3,6-8H2,1-2H3
InChIKeyVNVFSSXRXZXGBZ-UHFFFAOYSA-N
MW307.74 g/mol
LogP4.54
Rot. Bonds1

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol (PubChem CID 106971574) has the molecular formula C14H17ClF3NO and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol
PubChem CID106971574
Molecular FormulaC14H17ClF3NO
Molecular Weight307.74 g/mol
Exact Mass307.10
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol
SMILESCC1(C)CCCC(O)(c2ccc(C(F)(F)F)nc2Cl)C1
InChIInChI=1S/C14H17ClF3NO/c1-12(2)6-3-7-13(20,8-12)9-4-5-10(14(16,17)18)19-11(9)15/h4-5,20H,3,6-8H2,1-2H3
InChIKeyVNVFSSXRXZXGBZ-UHFFFAOYSA-N
XLogP4.54
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol (CID 106971574) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol is CC1(C)CCCC(O)(c2ccc(C(F)(F)F)nc2Cl)C1.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol?
The InChIKey is VNVFSSXRXZXGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClF3NO/c1-12(2)6-3-7-13(20,8-12)9-4-5-10(14(16,17)18)19-11(9)15/h4-5,20H,3,6-8H2,1-2H3.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol has a molecular weight of 307.74 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,3-dimethylcyclohexan-1-ol is sourced from PubChem (CID 106971574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).