4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene

C15H19BrF2O2 — CID 79323633

IUPAC4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene
SMILESCCOc1cc(C=C(CBr)C(C)C)ccc1OC(F)F
InChIInChI=1S/C15H19BrF2O2/c1-4-19-14-8-11(7-12(9-16)10(2)3)5-6-13(14)20-15(17)18/h5-8,10,15H,4,9H2,1-3H3
InChIKeyPTEDIQVLCGYCNV-UHFFFAOYSA-N
MW349.22 g/mol
LogP5.12
Rot. Bonds7

About 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene

4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene (PubChem CID 79323633) has the molecular formula C15H19BrF2O2 and a molecular weight of 349.22 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene.

Molecular Properties

Compound Name4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene
PubChem CID79323633
Molecular FormulaC15H19BrF2O2
Molecular Weight349.22 g/mol
Exact Mass348.05
IUPAC Name4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene
SMILESCCOc1cc(C=C(CBr)C(C)C)ccc1OC(F)F
InChIInChI=1S/C15H19BrF2O2/c1-4-19-14-8-11(7-12(9-16)10(2)3)5-6-13(14)20-15(17)18/h5-8,10,15H,4,9H2,1-3H3
InChIKeyPTEDIQVLCGYCNV-UHFFFAOYSA-N
XLogP5.12
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.22
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-3-methylbutanal
CID 79335188
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-methyl-N-propylprop-2-en-1-amine
CID 79343595
3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enal
CID 79332023
methyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 71628157
(Z)-(diaminomethylideneamino)-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]azanium
CID 11935921
[[4-(difluoromethoxy)-3-ethoxyphenyl]methylideneamino]thiourea
CID 76872315
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutan-1-ol
CID 79335808
tert-butyl (E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]prop-2-enoate
CID 165486704
4-[(Z)-2-(bromomethyl)-3-methylbut-1-enyl]-2-chloro-1-fluorobenzene
CID 81157319
3-[4-(difluoromethoxy)-3-ethoxyphenyl]-1-(4-methylphenyl)prop-2-en-1-one
CID 4773903
2-[(Z)-1-chloro-2-[4-(difluoromethoxy)-3-ethoxyphenyl]ethenyl]-3,1-benzoxazin-4-one
CID 9035275
(E)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-2-(4-methoxybenzoyl)prop-2-enenitrile
CID 8828952

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene?
The IUPAC name of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene (CID 79323633) is 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene.
What is the SMILES notation for 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene?
The canonical SMILES for 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene is CCOc1cc(C=C(CBr)C(C)C)ccc1OC(F)F.
What is the InChIKey of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene?
The InChIKey is PTEDIQVLCGYCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrF2O2/c1-4-19-14-8-11(7-12(9-16)10(2)3)5-6-13(14)20-15(17)18/h5-8,10,15H,4,9H2,1-3H3.
What are the key properties of 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene?
4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene has a molecular weight of 349.22 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-3-methylbut-1-enyl]-1-(difluoromethoxy)-2-ethoxybenzene is sourced from PubChem (CID 79323633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).