2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol

C12H13ClF3NO — CID 106971677

IUPAC2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol
SMILESC=CCCC(C)(O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H13ClF3NO/c1-3-4-7-11(2,18)8-5-6-9(12(14,15)16)17-10(8)13/h3,5-6,18H,1,4,7H2,2H3
InChIKeyITMRIMRLFUIOIL-UHFFFAOYSA-N
MW279.69 g/mol
LogP3.93
Rot. Bonds4

About 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol

2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol (PubChem CID 106971677) has the molecular formula C12H13ClF3NO and a molecular weight of 279.69 g/mol. Its IUPAC name is 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol.

Molecular Properties

Compound Name2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol
PubChem CID106971677
Molecular FormulaC12H13ClF3NO
Molecular Weight279.69 g/mol
Exact Mass279.06
IUPAC Name2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol
SMILESC=CCCC(C)(O)c1ccc(C(F)(F)F)nc1Cl
InChIInChI=1S/C12H13ClF3NO/c1-3-4-7-11(2,18)8-5-6-9(12(14,15)16)17-10(8)13/h3,5-6,18H,1,4,7H2,2H3
InChIKeyITMRIMRLFUIOIL-UHFFFAOYSA-N
XLogP3.93
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol?
The IUPAC name of 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol (CID 106971677) is 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol.
What is the SMILES notation for 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol?
The canonical SMILES for 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol is C=CCCC(C)(O)c1ccc(C(F)(F)F)nc1Cl.
What is the InChIKey of 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol?
The InChIKey is ITMRIMRLFUIOIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO/c1-3-4-7-11(2,18)8-5-6-9(12(14,15)16)17-10(8)13/h3,5-6,18H,1,4,7H2,2H3.
What are the key properties of 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol?
2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol has a molecular weight of 279.69 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]hex-5-en-2-ol is sourced from PubChem (CID 106971677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).