1-bromo-1-(trifluoromethoxy)ethane

C3H4BrF3O — CID 89188692

IUPAC1-bromo-1-(trifluoromethoxy)ethane
SMILESCC(Br)OC(F)(F)F
InChIInChI=1S/C3H4BrF3O/c1-2(4)8-3(5,6)7/h2H,1H3
InChIKeyRYCQEIDLCUSRQQ-UHFFFAOYSA-N
MW192.96 g/mol
LogP2.26
Rot. Bonds1

About 1-bromo-1-(trifluoromethoxy)ethane

1-bromo-1-(trifluoromethoxy)ethane (PubChem CID 89188692) has the molecular formula C3H4BrF3O and a molecular weight of 192.96 g/mol. Its IUPAC name is 1-bromo-1-(trifluoromethoxy)ethane.

Molecular Properties

Compound Name1-bromo-1-(trifluoromethoxy)ethane
PubChem CID89188692
Molecular FormulaC3H4BrF3O
Molecular Weight192.96 g/mol
Exact Mass191.94
IUPAC Name1-bromo-1-(trifluoromethoxy)ethane
SMILESCC(Br)OC(F)(F)F
InChIInChI=1S/C3H4BrF3O/c1-2(4)8-3(5,6)7/h2H,1H3
InChIKeyRYCQEIDLCUSRQQ-UHFFFAOYSA-N
XLogP2.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.96
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-chloro-1-(trifluoromethoxy)ethane
CID 155273016
2-(1,1-difluoroethoxy)-1,1-difluoropropane
CID 88885550
1,1,1,2-tetrafluoro-4-(trifluoromethoxy)pentane
CID 162348184
N-methyl-3-(trifluoromethoxy)butan-1-amine
CID 178126926
(3R)-3-(trifluoromethoxy)butanoic acid
CID 107876657
3-(trifluoromethoxy)butanoic acid
CID 87118364
2-(trifluoromethoxy)undecane
CID 150054524
1,3-dibromo-1,1,2,2-tetrafluorobutane
CID 91273956
1-(trifluoromethoxy)ethyl ethanimidate
CID 135267730
3-bromo-1,1,2,2-tetrafluoro-1-iodobutane
CID 174527148
2,2-bis(trifluoromethoxy)ethanol
CID 175090363
1-phenyl-2-(trifluoromethoxy)propane-1,1-diol
CID 141388332

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(trifluoromethoxy)ethane?
The IUPAC name of 1-bromo-1-(trifluoromethoxy)ethane (CID 89188692) is 1-bromo-1-(trifluoromethoxy)ethane.
What is the SMILES notation for 1-bromo-1-(trifluoromethoxy)ethane?
The canonical SMILES for 1-bromo-1-(trifluoromethoxy)ethane is CC(Br)OC(F)(F)F.
What is the InChIKey of 1-bromo-1-(trifluoromethoxy)ethane?
The InChIKey is RYCQEIDLCUSRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4BrF3O/c1-2(4)8-3(5,6)7/h2H,1H3.
What are the key properties of 1-bromo-1-(trifluoromethoxy)ethane?
1-bromo-1-(trifluoromethoxy)ethane has a molecular weight of 192.96 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(trifluoromethoxy)ethane is sourced from PubChem (CID 89188692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).