1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene

C12H14F2O2 — CID 23404842

IUPAC1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene
SMILESCCOOC/C=C/c1cccc(C(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-2-15-16-8-4-6-10-5-3-7-11(9-10)12(13)14/h3-7,9,12H,2,8H2,1H3/b6-4+
InChIKeyDYVCJHJXNZJMJS-GQCTYLIASA-N
MW228.24 g/mol
LogP3.61
Rot. Bonds6

About 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene

1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene (PubChem CID 23404842) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene.

Molecular Properties

Compound Name1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene
PubChem CID23404842
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene
SMILESCCOOC/C=C/c1cccc(C(F)F)c1
InChIInChI=1S/C12H14F2O2/c1-2-15-16-8-4-6-10-5-3-7-11(9-10)12(13)14/h3-7,9,12H,2,8H2,1H3/b6-4+
InChIKeyDYVCJHJXNZJMJS-GQCTYLIASA-N
XLogP3.61
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963
N-[(E)-3-[3-(difluoromethyl)phenyl]prop-2-enyl]-2-methylpropan-1-amine
CID 113329486
(E)-4-[3-(difluoromethyl)phenyl]but-3-en-2-one
CID 89339994
1-(4-azidobut-1-enyl)-3-(difluoromethyl)benzene
CID 170485096
1-[(E)-4-methyl-4-[(2-methylpropan-2-yl)oxy]pent-1-enyl]-3-propan-2-ylbenzene
CID 89406215
1-[(Z)-3-bromo-2-methylprop-1-enyl]-3-(difluoromethyl)benzene
CID 115530172
4-(3-propan-2-ylphenyl)but-3-enal
CID 170481683
methyl 4-(3-propan-2-ylphenyl)but-3-enoate
CID 170500709
(2R)-2-methyl-5-(3-propan-2-ylphenyl)pent-4-en-1-ol
CID 91359945
N-[4-(3-propan-2-ylphenyl)but-3-enyl]acetamide
CID 170488487
1-[(E,7S)-7-methoxyoct-1-enyl]-3-propan-2-ylbenzene
CID 89406266
3-[(E)-hex-1-enyl]phenol
CID 121007177

Frequently Asked Questions

What is the IUPAC name of 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene?
The IUPAC name of 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene (CID 23404842) is 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene.
What is the SMILES notation for 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene?
The canonical SMILES for 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene is CCOOC/C=C/c1cccc(C(F)F)c1.
What is the InChIKey of 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene?
The InChIKey is DYVCJHJXNZJMJS-GQCTYLIASA-N. The full InChI is InChI=1S/C12H14F2O2/c1-2-15-16-8-4-6-10-5-3-7-11(9-10)12(13)14/h3-7,9,12H,2,8H2,1H3/b6-4+.
What are the key properties of 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene?
1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene has a molecular weight of 228.24 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(difluoromethyl)-3-[(E)-3-ethylperoxyprop-1-enyl]benzene is sourced from PubChem (CID 23404842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).