1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol

C14H19ClF3NO — CID 106972121

IUPAC1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1ccc(C(F)(F)F)nc1Cl)C(C)(C)C
InChIInChI=1S/C14H19ClF3NO/c1-8(13(2,3)4)7-10(20)9-5-6-11(14(16,17)18)19-12(9)15/h5-6,8,10,20H,7H2,1-4H3
InChIKeyYXPBOFSEMXBUDW-UHFFFAOYSA-N
MW309.76 g/mol
LogP4.86
Rot. Bonds3

About 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol (PubChem CID 106972121) has the molecular formula C14H19ClF3NO and a molecular weight of 309.76 g/mol. Its IUPAC name is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol.

Molecular Properties

Compound Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol
PubChem CID106972121
Molecular FormulaC14H19ClF3NO
Molecular Weight309.76 g/mol
Exact Mass309.11
IUPAC Name1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol
SMILESCC(CC(O)c1ccc(C(F)(F)F)nc1Cl)C(C)(C)C
InChIInChI=1S/C14H19ClF3NO/c1-8(13(2,3)4)7-10(20)9-5-6-11(14(16,17)18)19-12(9)15/h5-6,8,10,20H,7H2,1-4H3
InChIKeyYXPBOFSEMXBUDW-UHFFFAOYSA-N
XLogP4.86
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 54.86
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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Related Compounds

1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylethanol
CID 106971550
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-(2-methylphenyl)ethanol
CID 106972080
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylsulfanylethanol
CID 106972112
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-pyridin-3-ylethanol
CID 106972010
(4-bromophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 106971491
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-cyclohexylmethanol
CID 106971520
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2,5-dimethylthiophen-3-yl)methanol
CID 106971544
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]ethanol
CID 106972022
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2,5-dibromophenyl)methanol
CID 106972099
(5-chloro-2-fluorophenyl)-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]methanol
CID 106971706
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(5-fluoro-2-methylphenyl)methanol
CID 106972147
[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-(2-methyl-3-pyridinyl)methanol
CID 106972085

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol?
The IUPAC name of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol (CID 106972121) is 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol.
What is the SMILES notation for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol?
The canonical SMILES for 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol is CC(CC(O)c1ccc(C(F)(F)F)nc1Cl)C(C)(C)C.
What is the InChIKey of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol?
The InChIKey is YXPBOFSEMXBUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClF3NO/c1-8(13(2,3)4)7-10(20)9-5-6-11(14(16,17)18)19-12(9)15/h5-6,8,10,20H,7H2,1-4H3.
What are the key properties of 1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol?
1-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-3,4,4-trimethylpentan-1-ol has a molecular weight of 309.76 g/mol, XLogP of 4.86, 3 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]-3,4,4-trimethylpentan-1-ol is sourced from PubChem (CID 106972121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).