1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene

C11H11BrF2 — CID 115530172

IUPAC1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene
SMILESC/C(=C/c1cccc(C(F)F)c1)CBr
InChIInChI=1S/C11H11BrF2/c1-8(7-12)5-9-3-2-4-10(6-9)11(13)14/h2-6,11H,7H2,1H3/b8-5-
InChIKeyBMIIOQOCNPJBAI-YVMONPNESA-N
MW261.11 g/mol
LogP4.42
Rot. Bonds3

About 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene

1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene (PubChem CID 115530172) has the molecular formula C11H11BrF2 and a molecular weight of 261.11 g/mol. Its IUPAC name is 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene.

Molecular Properties

Compound Name1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene
PubChem CID115530172
Molecular FormulaC11H11BrF2
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene
SMILESC/C(=C/c1cccc(C(F)F)c1)CBr
InChIInChI=1S/C11H11BrF2/c1-8(7-12)5-9-3-2-4-10(6-9)11(13)14/h2-6,11H,7H2,1H3/b8-5-
InChIKeyBMIIOQOCNPJBAI-YVMONPNESA-N
XLogP4.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene?
The IUPAC name of 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene (CID 115530172) is 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene.
What is the SMILES notation for 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene?
The canonical SMILES for 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene is C/C(=C/c1cccc(C(F)F)c1)CBr.
What is the InChIKey of 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene?
The InChIKey is BMIIOQOCNPJBAI-YVMONPNESA-N. The full InChI is InChI=1S/C11H11BrF2/c1-8(7-12)5-9-3-2-4-10(6-9)11(13)14/h2-6,11H,7H2,1H3/b8-5-.
What are the key properties of 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene?
1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene has a molecular weight of 261.11 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene is sourced from PubChem (CID 115530172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).