1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole

C12H10BrF3N2O2 — CID 102674559

IUPAC1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole
SMILESFC(F)(F)Oc1ccc(OCCn2cccn2)cc1Br
InChIInChI=1S/C12H10BrF3N2O2/c13-10-8-9(2-3-11(10)20-12(14,15)16)19-7-6-18-5-1-4-17-18/h1-5,8H,6-7H2
InChIKeyPXAVVWJJYJKZBY-UHFFFAOYSA-N
MW351.12 g/mol
LogP3.62
Rot. Bonds5

About 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole

1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole (PubChem CID 102674559) has the molecular formula C12H10BrF3N2O2 and a molecular weight of 351.12 g/mol. Its IUPAC name is 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole.

Molecular Properties

Compound Name1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole
PubChem CID102674559
Molecular FormulaC12H10BrF3N2O2
Molecular Weight351.12 g/mol
Exact Mass349.99
IUPAC Name1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole
SMILESFC(F)(F)Oc1ccc(OCCn2cccn2)cc1Br
InChIInChI=1S/C12H10BrF3N2O2/c13-10-8-9(2-3-11(10)20-12(14,15)16)19-7-6-18-5-1-4-17-18/h1-5,8H,6-7H2
InChIKeyPXAVVWJJYJKZBY-UHFFFAOYSA-N
XLogP3.62
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.12
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethanol
CID 102674568
1-[2-(4-bromophenoxy)ethyl]pyrazole
CID 46739423
2-bromo-4-heptoxy-1-(trifluoromethoxy)benzene
CID 102714644
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
2-bromo-4-(2-butoxyethoxy)-1-(trifluoromethoxy)benzene
CID 102714755
4-[3-bromo-4-(trifluoromethoxy)phenoxy]butanoic acid
CID 102714204
[4-(2-pyrazol-1-ylethoxy)-3-(trifluoromethyl)phenyl]methanol
CID 63320707
1-[2-(3-bromo-5-fluorophenoxy)ethyl]pyrazole
CID 80964955
2-bromo-4-hept-6-enoxy-1-(trifluoromethoxy)benzene
CID 107007309
2-(2-pyrazol-1-ylethoxy)-5-(trifluoromethyl)aniline
CID 82008495
4-[3-bromo-4-(trifluoromethoxy)phenoxy]-2-ethoxybutan-1-amine
CID 102714329
5-[[3-bromo-4-(trifluoromethoxy)phenoxy]methyl]-2-methyltetrazole
CID 107043127

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole?
The IUPAC name of 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole (CID 102674559) is 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole.
What is the SMILES notation for 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole?
The canonical SMILES for 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole is FC(F)(F)Oc1ccc(OCCn2cccn2)cc1Br.
What is the InChIKey of 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole?
The InChIKey is PXAVVWJJYJKZBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3N2O2/c13-10-8-9(2-3-11(10)20-12(14,15)16)19-7-6-18-5-1-4-17-18/h1-5,8H,6-7H2.
What are the key properties of 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole?
1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole has a molecular weight of 351.12 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-bromo-4-(trifluoromethoxy)phenoxy]ethyl]pyrazole is sourced from PubChem (CID 102674559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).