1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene

C12H14BrF3O2 — CID 118818980

IUPAC1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene
SMILESCCOc1cccc(CCCBr)c1OC(F)(F)F
InChIInChI=1S/C12H14BrF3O2/c1-2-17-10-7-3-5-9(6-4-8-13)11(10)18-12(14,15)16/h3,5,7H,2,4,6,8H2,1H3
InChIKeyHPFLWGPBFPCOFA-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.31
Rot. Bonds6

About 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene

1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene (PubChem CID 118818980) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene
PubChem CID118818980
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene
SMILESCCOc1cccc(CCCBr)c1OC(F)(F)F
InChIInChI=1S/C12H14BrF3O2/c1-2-17-10-7-3-5-9(6-4-8-13)11(10)18-12(14,15)16/h3,5,7H,2,4,6,8H2,1H3
InChIKeyHPFLWGPBFPCOFA-UHFFFAOYSA-N
XLogP4.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 54.31
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

1-bromo-3-(3-bromopropyl)-2-(trifluoromethoxy)benzene
CID 119022374
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491
1-ethoxy-3-methyl-2-(trifluoromethoxy)benzene
CID 118269087
1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
CID 118824499
2-[2-ethoxy-3-(trifluoromethoxy)phenyl]ethanamine
CID 66967533
1-(difluoromethoxy)-3-ethoxy-2-(trifluoromethoxy)benzene
CID 171027360
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
1-(3-bromopropyl)-3-(difluoromethoxy)-2-methoxybenzene
CID 118842066
1-(3-bromopropyl)-3-fluoro-2-methoxybenzene
CID 118853515
1-(3-bromopropyl)-2-fluoro-3-methoxybenzene
CID 82812209
2-[3-ethoxy-2-(3-ethylsulfonylpropoxy)phenyl]ethanamine
CID 65095267

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene (CID 118818980) is 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene is CCOc1cccc(CCCBr)c1OC(F)(F)F.
What is the InChIKey of 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene?
The InChIKey is HPFLWGPBFPCOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-2-17-10-7-3-5-9(6-4-8-13)11(10)18-12(14,15)16/h3,5,7H,2,4,6,8H2,1H3.
What are the key properties of 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene?
1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene has a molecular weight of 327.14 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 118818980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).