1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene

C13H13F2N — CID 11298993

IUPAC1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1C(CCCC)=C(F)F
InChIInChI=1S/C13H13F2N/c1-3-4-7-11(13(14)15)10-8-5-6-9-12(10)16-2/h5-6,8-9H,3-4,7H2,1H3
InChIKeyFVPWGOHCWLZCMI-UHFFFAOYSA-N
MW221.25 g/mol
LogP5.04
Rot. Bonds4

About 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene

1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene (PubChem CID 11298993) has the molecular formula C13H13F2N and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene.

Molecular Properties

Compound Name1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene
PubChem CID11298993
Molecular FormulaC13H13F2N
Molecular Weight221.25 g/mol
Exact Mass221.10
IUPAC Name1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene
SMILES[C-]#[N+]c1ccccc1C(CCCC)=C(F)F
InChIInChI=1S/C13H13F2N/c1-3-4-7-11(13(14)15)10-8-5-6-9-12(10)16-2/h5-6,8-9H,3-4,7H2,1H3
InChIKeyFVPWGOHCWLZCMI-UHFFFAOYSA-N
XLogP5.04
TPSA4.36 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500221.25
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene?
The IUPAC name of 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene (CID 11298993) is 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene.
What is the SMILES notation for 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene?
The canonical SMILES for 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene is [C-]#[N+]c1ccccc1C(CCCC)=C(F)F.
What is the InChIKey of 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene?
The InChIKey is FVPWGOHCWLZCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2N/c1-3-4-7-11(13(14)15)10-8-5-6-9-12(10)16-2/h5-6,8-9H,3-4,7H2,1H3.
What are the key properties of 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene?
1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene has a molecular weight of 221.25 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,1-difluorohex-1-en-2-yl)-2-isocyanobenzene is sourced from PubChem (CID 11298993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).