1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene

C16H22F2 — CID 134342243

IUPAC1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene
SMILESC=CCCc1ccc(C(C)CCC(C)(F)F)cc1
InChIInChI=1S/C16H22F2/c1-4-5-6-14-7-9-15(10-8-14)13(2)11-12-16(3,17)18/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyJTOHLGDUXIVDKL-UHFFFAOYSA-N
MW252.35 g/mol
LogP5.34
Rot. Bonds7

About 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene

1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene (PubChem CID 134342243) has the molecular formula C16H22F2 and a molecular weight of 252.35 g/mol. Its IUPAC name is 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene.

Molecular Properties

Compound Name1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene
PubChem CID134342243
Molecular FormulaC16H22F2
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene
SMILESC=CCCc1ccc(C(C)CCC(C)(F)F)cc1
InChIInChI=1S/C16H22F2/c1-4-5-6-14-7-9-15(10-8-14)13(2)11-12-16(3,17)18/h4,7-10,13H,1,5-6,11-12H2,2-3H3
InChIKeyJTOHLGDUXIVDKL-UHFFFAOYSA-N
XLogP5.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.35
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-oct-7-en-2-yl-4-(trifluoromethyl)benzene
CID 134981740
1-but-3-enyl-4-(4-fluorophenyl)benzene
CID 59812328
1,4-bis[(E)-2-(4-but-3-enylphenyl)ethenyl]benzene
CID 19780599
1-[(2R)-1-[4-(4-but-3-enylcyclohexyl)cyclohexyl]propan-2-yl]-4-propylbenzene
CID 139753529
1-bromo-4-[(2R)-4-(4-bromophenyl)butan-2-yl]benzene
CID 153339834
1-but-3-enyl-4-[4-(difluoromethoxy)phenyl]benzene
CID 139764185
1-(3,3-difluorobutyl)-4-(difluoromethoxy)benzene
CID 142625431
undec-10-en-2-ylbenzene
CID 140694797
tridec-12-en-2-ylbenzene
CID 140694820
1-but-3-enyl-4-hexylbenzene
CID 91077567
1-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-4-[3-[4-(trifluoromethyl)phenyl]butyl]benzene
CID 91006512
4-(4-but-3-enylphenyl)-2-fluoro-1-(trifluoromethyl)benzene
CID 139764150

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene?
The IUPAC name of 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene (CID 134342243) is 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene.
What is the SMILES notation for 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene?
The canonical SMILES for 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene is C=CCCc1ccc(C(C)CCC(C)(F)F)cc1.
What is the InChIKey of 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene?
The InChIKey is JTOHLGDUXIVDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2/c1-4-5-6-14-7-9-15(10-8-14)13(2)11-12-16(3,17)18/h4,7-10,13H,1,5-6,11-12H2,2-3H3.
What are the key properties of 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene?
1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene has a molecular weight of 252.35 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-(5,5-difluorohexan-2-yl)benzene is sourced from PubChem (CID 134342243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).