1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene

C14H15Br2F3 — CID 101198648

IUPAC1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene
SMILESCCCCC/C(Br)=C(\Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15Br2F3/c1-2-3-4-5-12(15)13(16)10-6-8-11(9-7-10)14(17,18)19/h6-9H,2-5H2,1H3/b13-12+
InChIKeyXSOXDHMODFHMKI-OUKQBFOZSA-N
MW400.08 g/mol
LogP6.74
Rot. Bonds5

About 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene

1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene (PubChem CID 101198648) has the molecular formula C14H15Br2F3 and a molecular weight of 400.08 g/mol. Its IUPAC name is 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene
PubChem CID101198648
Molecular FormulaC14H15Br2F3
Molecular Weight400.08 g/mol
Exact Mass397.95
IUPAC Name1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene
SMILESCCCCC/C(Br)=C(\Br)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15Br2F3/c1-2-3-4-5-12(15)13(16)10-6-8-11(9-7-10)14(17,18)19/h6-9H,2-5H2,1H3/b13-12+
InChIKeyXSOXDHMODFHMKI-OUKQBFOZSA-N
XLogP6.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.08
LogP ≤ 56.74
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-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene?
The IUPAC name of 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene (CID 101198648) is 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene is CCCCC/C(Br)=C(\Br)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene?
The InChIKey is XSOXDHMODFHMKI-OUKQBFOZSA-N. The full InChI is InChI=1S/C14H15Br2F3/c1-2-3-4-5-12(15)13(16)10-6-8-11(9-7-10)14(17,18)19/h6-9H,2-5H2,1H3/b13-12+.
What are the key properties of 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene?
1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene has a molecular weight of 400.08 g/mol, XLogP of 6.74, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-1,2-dibromohept-1-enyl]-4-(trifluoromethyl)benzene is sourced from PubChem (CID 101198648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).