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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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).