1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol

C19H21Br3F6O2 — CID 159734835

IUPAC1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol
SMILESBrCCBr.C.FC(F)(F)c1cccc(OCCBr)c1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O.C7H5F3O.C2H4Br2.CH4/c10-4-5-14-8-3-1-2-7(6-8)9(11,12)13;8-7(9,10)5-2-1-3-6(11)4-5;3-1-2-4;/h1-3,6H,4-5H2;1-4,11H;1-2H2;1H4
InChIKeyNBRWMQSXMUJENO-UHFFFAOYSA-N
MW635.07 g/mol
LogP8.30
Rot. Bonds4

About 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol

1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol (PubChem CID 159734835) has the molecular formula C19H21Br3F6O2 and a molecular weight of 635.07 g/mol. Its IUPAC name is 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol.

Molecular Properties

Compound Name1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol
PubChem CID159734835
Molecular FormulaC19H21Br3F6O2
Molecular Weight635.07 g/mol
Exact Mass631.90
IUPAC Name1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol
SMILESBrCCBr.C.FC(F)(F)c1cccc(OCCBr)c1.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C9H8BrF3O.C7H5F3O.C2H4Br2.CH4/c10-4-5-14-8-3-1-2-7(6-8)9(11,12)13;8-7(9,10)5-2-1-3-6(11)4-5;3-1-2-4;/h1-3,6H,4-5H2;1-4,11H;1-2H2;1H4
InChIKeyNBRWMQSXMUJENO-UHFFFAOYSA-N
XLogP8.30
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.07
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol?
The IUPAC name of 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol (CID 159734835) is 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol.
What is the SMILES notation for 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol?
The canonical SMILES for 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol is BrCCBr.C.FC(F)(F)c1cccc(OCCBr)c1.Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol?
The InChIKey is NBRWMQSXMUJENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3O.C7H5F3O.C2H4Br2.CH4/c10-4-5-14-8-3-1-2-7(6-8)9(11,12)13;8-7(9,10)5-2-1-3-6(11)4-5;3-1-2-4;/h1-3,6H,4-5H2;1-4,11H;1-2H2;1H4.
What are the key properties of 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol?
1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol has a molecular weight of 635.07 g/mol, XLogP of 8.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethoxy)-3-(trifluoromethyl)benzene;1,2-dibromoethane;methane;3-(trifluoromethyl)phenol is sourced from PubChem (CID 159734835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).