1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene

C14H18F2 — CID 10966155

IUPAC1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene
SMILESCCCCC/C=C/c1cc(C)cc(F)c1F
InChIInChI=1S/C14H18F2/c1-3-4-5-6-7-8-12-9-11(2)10-13(15)14(12)16/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyOINHMAULIJOADV-BQYQJAHWSA-N
MW224.29 g/mol
LogP4.87
Rot. Bonds5

About 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene

1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene (PubChem CID 10966155) has the molecular formula C14H18F2 and a molecular weight of 224.29 g/mol. Its IUPAC name is 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene.

Molecular Properties

Compound Name1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene
PubChem CID10966155
Molecular FormulaC14H18F2
Molecular Weight224.29 g/mol
Exact Mass224.14
IUPAC Name1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene
SMILESCCCCC/C=C/c1cc(C)cc(F)c1F
InChIInChI=1S/C14H18F2/c1-3-4-5-6-7-8-12-9-11(2)10-13(15)14(12)16/h7-10H,3-6H2,1-2H3/b8-7+
InChIKeyOINHMAULIJOADV-BQYQJAHWSA-N
XLogP4.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.29
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-difluoro-2,5-dimethylbenzene;hexane
CID 144528127
1-fluoro-3-[(E)-hex-1-enyl]-5-methylbenzene
CID 21304348
1,4-dibromo-2,5-bis(dodec-1-enyl)benzene
CID 67418150
1-[(E)-hept-1-enyl]-2-methylbenzene
CID 12013068
1-methyl-2-[(E)-oct-1-enyl]benzene
CID 11989536
1-[4-[2,3-difluoro-4-[(E)-non-1-enyl]phenyl]buta-1,3-diynyl]-2,3-difluoro-4-[(E)-non-1-enyl]benzene
CID 139688503
2-[(E)-hex-1-enyl]cycloprop-2-en-1-one
CID 10329344
3-hept-1-enyl-1,2,4,5-tetramethylbenzene
CID 173045818
1,2,3-trimethyl-4-oct-1-enylbenzene
CID 173045984
3-hept-1-enyl-2-methylphenol
CID 140713587
2-fluoro-4-[4-[3-fluoro-4-[(E)-hex-1-enyl]phenyl]buta-1,3-diynyl]-1-[(E)-hex-1-enyl]benzene
CID 139688448
4-dec-1-enylbenzene-1,3-diol
CID 140936059

Frequently Asked Questions

What is the IUPAC name of 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene?
The IUPAC name of 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene (CID 10966155) is 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene.
What is the SMILES notation for 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene?
The canonical SMILES for 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene is CCCCC/C=C/c1cc(C)cc(F)c1F.
What is the InChIKey of 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene?
The InChIKey is OINHMAULIJOADV-BQYQJAHWSA-N. The full InChI is InChI=1S/C14H18F2/c1-3-4-5-6-7-8-12-9-11(2)10-13(15)14(12)16/h7-10H,3-6H2,1-2H3/b8-7+.
What are the key properties of 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene?
1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene has a molecular weight of 224.29 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-difluoro-3-[(E)-hept-1-enyl]-5-methylbenzene is sourced from PubChem (CID 10966155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).