1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene

C16H20F2 — CID 143241718

IUPAC1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene
SMILESCC/C(=C\C(F)=C(C)C)C1=C(F)CC=C(C)C=C1
InChIInChI=1S/C16H20F2/c1-5-13(10-16(18)11(2)3)14-8-6-12(4)7-9-15(14)17/h6-8,10H,5,9H2,1-4H3/b13-10+
InChIKeyNMAFJVJBOKIFCE-JLHYYAGUSA-N
MW250.33 g/mol
LogP5.72
Rot. Bonds3

About 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene

1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene (PubChem CID 143241718) has the molecular formula C16H20F2 and a molecular weight of 250.33 g/mol. Its IUPAC name is 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene.

Molecular Properties

Compound Name1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene
PubChem CID143241718
Molecular FormulaC16H20F2
Molecular Weight250.33 g/mol
Exact Mass250.15
IUPAC Name1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene
SMILESCC/C(=C\C(F)=C(C)C)C1=C(F)CC=C(C)C=C1
InChIInChI=1S/C16H20F2/c1-5-13(10-16(18)11(2)3)14-8-6-12(4)7-9-15(14)17/h6-8,10H,5,9H2,1-4H3/b13-10+
InChIKeyNMAFJVJBOKIFCE-JLHYYAGUSA-N
XLogP5.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.33
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
The IUPAC name of 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene (CID 143241718) is 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene.
What is the SMILES notation for 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
The canonical SMILES for 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene is CC/C(=C\C(F)=C(C)C)C1=C(F)CC=C(C)C=C1.
What is the InChIKey of 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
The InChIKey is NMAFJVJBOKIFCE-JLHYYAGUSA-N. The full InChI is InChI=1S/C16H20F2/c1-5-13(10-16(18)11(2)3)14-8-6-12(4)7-9-15(14)17/h6-8,10H,5,9H2,1-4H3/b13-10+.
What are the key properties of 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene?
1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene has a molecular weight of 250.33 g/mol, XLogP of 5.72, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-[(3E)-5-fluoro-6-methylhepta-3,5-dien-3-yl]-5-methylcyclohepta-1,3,5-triene is sourced from PubChem (CID 143241718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).