2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine

C12H14F3NO — CID 121013056

IUPAC2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine
SMILESC=C(OCCCC)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO/c1-3-4-7-17-9(2)11-6-5-10(8-16-11)12(13,14)15/h5-6,8H,2-4,7H2,1H3
InChIKeyHHEDSPRCOOEQIO-UHFFFAOYSA-N
MW245.24 g/mol
LogP3.89
Rot. Bonds5

About 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine

2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine (PubChem CID 121013056) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine
PubChem CID121013056
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine
SMILESC=C(OCCCC)c1ccc(C(F)(F)F)cn1
InChIInChI=1S/C12H14F3NO/c1-3-4-7-17-9(2)11-6-5-10(8-16-11)12(13,14)15/h5-6,8H,2-4,7H2,1H3
InChIKeyHHEDSPRCOOEQIO-UHFFFAOYSA-N
XLogP3.89
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine (CID 121013056) is 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine is C=C(OCCCC)c1ccc(C(F)(F)F)cn1.
What is the InChIKey of 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine?
The InChIKey is HHEDSPRCOOEQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c1-3-4-7-17-9(2)11-6-5-10(8-16-11)12(13,14)15/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine?
2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine has a molecular weight of 245.24 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butoxyethenyl)-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 121013056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).