1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene

C12H14BrF3O2 — CID 118824499

IUPAC1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
SMILESCCOc1ccc(CCCBr)c(OC(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O2/c1-2-17-10-6-5-9(4-3-7-13)11(8-10)18-12(14,15)16/h5-6,8H,2-4,7H2,1H3
InChIKeyJHOYYSAIHYWAPF-UHFFFAOYSA-N
MW327.14 g/mol
LogP4.31
Rot. Bonds6

About 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene

1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene (PubChem CID 118824499) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene.

Molecular Properties

Compound Name1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
PubChem CID118824499
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
SMILESCCOc1ccc(CCCBr)c(OC(F)(F)F)c1
InChIInChI=1S/C12H14BrF3O2/c1-2-17-10-6-5-9(4-3-7-13)11(8-10)18-12(14,15)16/h5-6,8H,2-4,7H2,1H3
InChIKeyJHOYYSAIHYWAPF-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

2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024
1-(3-bromopropyl)-4-ethoxy-2-ethylbenzene
CID 83941643
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
CID 170997989
2-(3-bromopropyl)-4-ethoxy-1-methylbenzene
CID 118836441
1-(3-bromopropyl)-3-ethoxy-2-(trifluoromethoxy)benzene
CID 118818980
4-ethoxy-1-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999648
1-[3-(2,4-dimethoxyphenyl)propyl]-4-ethoxy-2-methoxybenzene
CID 139826457
[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid
CID 142787488
1-bromo-2-(3-bromopropyl)-4-(trifluoromethoxy)benzene
CID 118800457
[2-ethoxy-4-(trifluoromethoxy)phenyl]methanol
CID 170997954
1-(3-bromopropyl)-2-ethoxybenzene
CID 18786539
2-(3-bromopropyl)-1-ethyl-3-(trifluoromethoxy)benzene
CID 118841491

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene?
The IUPAC name of 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene (CID 118824499) is 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene.
What is the SMILES notation for 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene?
The canonical SMILES for 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene is CCOc1ccc(CCCBr)c(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene?
The InChIKey is JHOYYSAIHYWAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-2-17-10-6-5-9(4-3-7-13)11(8-10)18-12(14,15)16/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene?
1-(3-bromopropyl)-4-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)-4-ethoxy-2-(trifluoromethoxy)benzene is sourced from PubChem (CID 118824499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).