1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene

C20H19F — CID 139948537

IUPAC1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene
SMILESCC=C(C#Cc1ccc(C(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C20H19F/c1-4-17(19-6-5-7-20(21)14-19)11-8-16-9-12-18(13-10-16)15(2)3/h4-7,9-10,12-15H,1-3H3
InChIKeyBGAXUPUPWDFXOJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP5.40
Rot. Bonds2

About 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene

1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene (PubChem CID 139948537) has the molecular formula C20H19F and a molecular weight of 278.37 g/mol. Its IUPAC name is 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene.

Molecular Properties

Compound Name1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene
PubChem CID139948537
Molecular FormulaC20H19F
Molecular Weight278.37 g/mol
Exact Mass278.15
IUPAC Name1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene
SMILESCC=C(C#Cc1ccc(C(C)C)cc1)c1cccc(F)c1
InChIInChI=1S/C20H19F/c1-4-17(19-6-5-7-20(21)14-19)11-8-16-9-12-18(13-10-16)15(2)3/h4-7,9-10,12-15H,1-3H3
InChIKeyBGAXUPUPWDFXOJ-UHFFFAOYSA-N
XLogP5.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.37
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene?
The IUPAC name of 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene (CID 139948537) is 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene.
What is the SMILES notation for 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene?
The canonical SMILES for 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene is CC=C(C#Cc1ccc(C(C)C)cc1)c1cccc(F)c1.
What is the InChIKey of 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene?
The InChIKey is BGAXUPUPWDFXOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F/c1-4-17(19-6-5-7-20(21)14-19)11-8-16-9-12-18(13-10-16)15(2)3/h4-7,9-10,12-15H,1-3H3.
What are the key properties of 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene?
1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene has a molecular weight of 278.37 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-3-[1-(4-propan-2-ylphenyl)pent-3-en-1-yn-3-yl]benzene is sourced from PubChem (CID 139948537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).