5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine

C16H13F4N — CID 59247004

IUPAC5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine
SMILESCCc1ccc(-c2ccc(/C=C/C(F)(F)F)c(F)c2)nc1
InChIInChI=1S/C16H13F4N/c1-2-11-3-6-15(21-10-11)13-5-4-12(14(17)9-13)7-8-16(18,19)20/h3-10H,2H2,1H3/b8-7+
InChIKeyCBIMMVKJLWLIMB-BQYQJAHWSA-N
MW295.28 g/mol
LogP5.03
Rot. Bonds3

About 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine

5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine (PubChem CID 59247004) has the molecular formula C16H13F4N and a molecular weight of 295.28 g/mol. Its IUPAC name is 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine.

Molecular Properties

Compound Name5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine
PubChem CID59247004
Molecular FormulaC16H13F4N
Molecular Weight295.28 g/mol
Exact Mass295.10
IUPAC Name5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine
SMILESCCc1ccc(-c2ccc(/C=C/C(F)(F)F)c(F)c2)nc1
InChIInChI=1S/C16H13F4N/c1-2-11-3-6-15(21-10-11)13-5-4-12(14(17)9-13)7-8-16(18,19)20/h3-10H,2H2,1H3/b8-7+
InChIKeyCBIMMVKJLWLIMB-BQYQJAHWSA-N
XLogP5.03
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.28
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine?
The IUPAC name of 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine (CID 59247004) is 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine.
What is the SMILES notation for 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine?
The canonical SMILES for 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine is CCc1ccc(-c2ccc(/C=C/C(F)(F)F)c(F)c2)nc1.
What is the InChIKey of 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine?
The InChIKey is CBIMMVKJLWLIMB-BQYQJAHWSA-N. The full InChI is InChI=1S/C16H13F4N/c1-2-11-3-6-15(21-10-11)13-5-4-12(14(17)9-13)7-8-16(18,19)20/h3-10H,2H2,1H3/b8-7+.
What are the key properties of 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine?
5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine has a molecular weight of 295.28 g/mol, XLogP of 5.03, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[3-fluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl]pyridine is sourced from PubChem (CID 59247004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).