3-[4-bromo-2-(trifluoromethyl)phenyl]oxane

C12H12BrF3O — CID 155896673

IUPAC3-[4-bromo-2-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1cc(Br)ccc1C1CCCOC1
InChIInChI=1S/C12H12BrF3O/c13-9-3-4-10(8-2-1-5-17-7-8)11(6-9)12(14,15)16/h3-4,6,8H,1-2,5,7H2
InChIKeyZFXFEXQFAQQABZ-UHFFFAOYSA-N
MW309.12 g/mol
LogP4.36
Rot. Bonds1

About 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane

3-[4-bromo-2-(trifluoromethyl)phenyl]oxane (PubChem CID 155896673) has the molecular formula C12H12BrF3O and a molecular weight of 309.12 g/mol. Its IUPAC name is 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane.

Molecular Properties

Compound Name3-[4-bromo-2-(trifluoromethyl)phenyl]oxane
PubChem CID155896673
Molecular FormulaC12H12BrF3O
Molecular Weight309.12 g/mol
Exact Mass308.00
IUPAC Name3-[4-bromo-2-(trifluoromethyl)phenyl]oxane
SMILESFC(F)(F)c1cc(Br)ccc1C1CCCOC1
InChIInChI=1S/C12H12BrF3O/c13-9-3-4-10(8-2-1-5-17-7-8)11(6-9)12(14,15)16/h3-4,6,8H,1-2,5,7H2
InChIKeyZFXFEXQFAQQABZ-UHFFFAOYSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.12
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-bromo-1-cyclohexyl-2-(trifluoromethyl)benzene;1-cyclohexyl-2-(trifluoromethyl)benzene
CID 158368291
1-[4-bromo-2-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 107136313
3-(4-bromofuran-3-yl)oxane
CID 82390776
6-bromo-2-[(3R)-oxan-3-yl]-1H-benzimidazole
CID 70141450
1-cyclopropyl-4-methyl-2-(trifluoromethyl)benzene
CID 118269320
8-bromo-N-(oxan-3-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 63360437
5-bromo-N-(oxan-3-ylmethyl)-3-(trifluoromethyl)pyridin-2-amine
CID 106796021
4-bromo-1-cyclobutyl-2-fluorobenzene
CID 130893148
4-bromo-1-cyclopentyl-2-fluorobenzene
CID 122471293
3-(3-bromophenyl)oxolane
CID 66521315
3-methyl-4-(oxan-3-yl)benzonitrile
CID 146347035
1-cyclohexyl-4-ethyl-2-(trifluoromethyl)benzene
CID 126723002

Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane?
The IUPAC name of 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane (CID 155896673) is 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane.
What is the SMILES notation for 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane?
The canonical SMILES for 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane is FC(F)(F)c1cc(Br)ccc1C1CCCOC1.
What is the InChIKey of 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane?
The InChIKey is ZFXFEXQFAQQABZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3O/c13-9-3-4-10(8-2-1-5-17-7-8)11(6-9)12(14,15)16/h3-4,6,8H,1-2,5,7H2.
What are the key properties of 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane?
3-[4-bromo-2-(trifluoromethyl)phenyl]oxane has a molecular weight of 309.12 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(trifluoromethyl)phenyl]oxane is sourced from PubChem (CID 155896673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).