6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine

C12H12F3N — CID 143484050

IUPAC6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine
SMILESC=C(/C=C(\C)C(F)(F)F)C1=CCC=CN=C1
InChIInChI=1S/C12H12F3N/c1-9(7-10(2)12(13,14)15)11-5-3-4-6-16-8-11/h4-8H,1,3H2,2H3/b10-7+
InChIKeyPRWGZMOZHGLRCS-JXMROGBWSA-N
MW227.23 g/mol
LogP3.97
Rot. Bonds2

About 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine

6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine (PubChem CID 143484050) has the molecular formula C12H12F3N and a molecular weight of 227.23 g/mol. Its IUPAC name is 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine.

Molecular Properties

Compound Name6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine
PubChem CID143484050
Molecular FormulaC12H12F3N
Molecular Weight227.23 g/mol
Exact Mass227.09
IUPAC Name6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine
SMILESC=C(/C=C(\C)C(F)(F)F)C1=CCC=CN=C1
InChIInChI=1S/C12H12F3N/c1-9(7-10(2)12(13,14)15)11-5-3-4-6-16-8-11/h4-8H,1,3H2,2H3/b10-7+
InChIKeyPRWGZMOZHGLRCS-JXMROGBWSA-N
XLogP3.97
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine?
The IUPAC name of 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine (CID 143484050) is 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine.
What is the SMILES notation for 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine?
The canonical SMILES for 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine is C=C(/C=C(\C)C(F)(F)F)C1=CCC=CN=C1.
What is the InChIKey of 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine?
The InChIKey is PRWGZMOZHGLRCS-JXMROGBWSA-N. The full InChI is InChI=1S/C12H12F3N/c1-9(7-10(2)12(13,14)15)11-5-3-4-6-16-8-11/h4-8H,1,3H2,2H3/b10-7+.
What are the key properties of 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine?
6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine has a molecular weight of 227.23 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3E)-5,5,5-trifluoro-4-methylpenta-1,3-dien-2-yl]-4H-azepine is sourced from PubChem (CID 143484050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).