1-Dec-1-en-3-yn-2-yl-2-fluorobenzene

C16H19F — CID 172559597

IUPAC1-dec-1-en-3-yn-2-yl-2-fluorobenzene
SMILESCCCCCCC#CC(=C)C1=CC=CC=C1F
InChIInChI=1S/C16H19F/c1-3-4-5-6-7-8-11-14(2)15-12-9-10-13-16(15)17/h9-10,12-13H,2-7H2,1H3
InChIKeyYNINWTZRGQPXSW-UHFFFAOYSA-N
MW230.32 g/mol
LogP6.40
Rot. Bonds6

About 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene

1-Dec-1-en-3-yn-2-yl-2-fluorobenzene (PubChem CID 172559597) has the molecular formula C16H19F and a molecular weight of 230.32 g/mol. Its IUPAC name is 1-dec-1-en-3-yn-2-yl-2-fluorobenzene.

Molecular Properties

Compound Name1-Dec-1-en-3-yn-2-yl-2-fluorobenzene
PubChem CID172559597
Molecular FormulaC16H19F
Molecular Weight230.32 g/mol
Exact Mass230.15
IUPAC Name1-dec-1-en-3-yn-2-yl-2-fluorobenzene
SMILESCCCCCCC#CC(=C)C1=CC=CC=C1F
InChIInChI=1S/C16H19F/c1-3-4-5-6-7-8-11-14(2)15-12-9-10-13-16(15)17/h9-10,12-13H,2-7H2,1H3
InChIKeyYNINWTZRGQPXSW-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity291

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500230.32
LogP ≤ 56.40
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 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene?
The IUPAC name of 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene (CID 172559597) is 1-dec-1-en-3-yn-2-yl-2-fluorobenzene.
What is the SMILES notation for 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene?
The canonical SMILES for 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene is CCCCCCC#CC(=C)C1=CC=CC=C1F.
What is the InChIKey of 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene?
The InChIKey is YNINWTZRGQPXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F/c1-3-4-5-6-7-8-11-14(2)15-12-9-10-13-16(15)17/h9-10,12-13H,2-7H2,1H3.
What are the key properties of 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene?
1-Dec-1-en-3-yn-2-yl-2-fluorobenzene has a molecular weight of 230.32 g/mol, XLogP of 6.40, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Dec-1-en-3-yn-2-yl-2-fluorobenzene is sourced from PubChem (CID 172559597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).