5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine

C18H16F3N — CID 19386370

IUPAC5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
SMILESCCCCC#Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C18H16F3N/c1-2-3-4-5-6-14-7-12-17(22-13-14)15-8-10-16(11-9-15)18(19,20)21/h7-13H,2-4H2,1H3
InChIKeyMDDJMECIHFMFQO-UHFFFAOYSA-N
MW303.33 g/mol
LogP5.31
Rot. Bonds3

About 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine

5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine (PubChem CID 19386370) has the molecular formula C18H16F3N and a molecular weight of 303.33 g/mol. Its IUPAC name is 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine.

Molecular Properties

Compound Name5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
PubChem CID19386370
Molecular FormulaC18H16F3N
Molecular Weight303.33 g/mol
Exact Mass303.12
IUPAC Name5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine
SMILESCCCCC#Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1
InChIInChI=1S/C18H16F3N/c1-2-3-4-5-6-14-7-12-17(22-13-14)15-8-10-16(11-9-15)18(19,20)21/h7-13H,2-4H2,1H3
InChIKeyMDDJMECIHFMFQO-UHFFFAOYSA-N
XLogP5.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.33
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine?
The IUPAC name of 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine (CID 19386370) is 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine.
What is the SMILES notation for 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine?
The canonical SMILES for 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine is CCCCC#Cc1ccc(-c2ccc(C(F)(F)F)cc2)nc1.
What is the InChIKey of 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine?
The InChIKey is MDDJMECIHFMFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N/c1-2-3-4-5-6-14-7-12-17(22-13-14)15-8-10-16(11-9-15)18(19,20)21/h7-13H,2-4H2,1H3.
What are the key properties of 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine?
5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine has a molecular weight of 303.33 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hex-1-ynyl-2-[4-(trifluoromethyl)phenyl]pyridine is sourced from PubChem (CID 19386370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).