1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene

C12H15BrF2O2 — CID 118802011

IUPAC1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene
SMILESCCOc1cc(CCCBr)cc(OC(F)F)c1
InChIInChI=1S/C12H15BrF2O2/c1-2-16-10-6-9(4-3-5-13)7-11(8-10)17-12(14)15/h6-8,12H,2-5H2,1H3
InChIKeyJKHIZRWBAYBKQW-UHFFFAOYSA-N
MW309.15 g/mol
LogP4.01
Rot. Bonds7

About 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene

1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene (PubChem CID 118802011) has the molecular formula C12H15BrF2O2 and a molecular weight of 309.15 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene
PubChem CID118802011
Molecular FormulaC12H15BrF2O2
Molecular Weight309.15 g/mol
Exact Mass308.02
IUPAC Name1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene
SMILESCCOc1cc(CCCBr)cc(OC(F)F)c1
InChIInChI=1S/C12H15BrF2O2/c1-2-16-10-6-9(4-3-5-13)7-11(8-10)17-12(14)15/h6-8,12H,2-5H2,1H3
InChIKeyJKHIZRWBAYBKQW-UHFFFAOYSA-N
XLogP4.01
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.15
LogP ≤ 54.01
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

methyl 3-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134649375
5-(3-bromopropyl)-2-(difluoromethoxy)-1,3-difluorobenzene
CID 22913855
1-(difluoromethoxy)-4-[2-(4-ethoxyphenyl)ethyl]benzene
CID 19436101
1-bromo-3-(3-bromopropyl)-5-(fluoromethoxy)benzene
CID 118841697
ethyl 2-(3-bromopropyl)-5-(difluoromethoxy)benzoate
CID 134643956
4-[3-tert-butyl-5-(difluoromethoxy)phenyl]butan-1-amine
CID 70646175
4-(3-bromopropyl)-1-ethoxy-2-fluorobenzene
CID 118847164
2-bromo-1-(3-bromopropyl)-4-(difluoromethoxy)benzene
CID 134625353
2-(3-bromopropyl)-4-(difluoromethoxy)-1-iodobenzene
CID 118801940
4-(3-bromopropyl)-1-(difluoromethyl)-2-methylbenzene
CID 134628649
ethyl 3-[3-(difluoromethoxy)-5-(trifluoromethoxy)phenyl]propanoate
CID 134632502
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene?
The IUPAC name of 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene (CID 118802011) is 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene?
The canonical SMILES for 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene is CCOc1cc(CCCBr)cc(OC(F)F)c1.
What is the InChIKey of 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene?
The InChIKey is JKHIZRWBAYBKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF2O2/c1-2-16-10-6-9(4-3-5-13)7-11(8-10)17-12(14)15/h6-8,12H,2-5H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene?
1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene has a molecular weight of 309.15 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-(difluoromethoxy)-5-ethoxybenzene is sourced from PubChem (CID 118802011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).