1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine

C12H15BrF3NO — CID 82976180

IUPAC1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OC(C)C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-7(17-3)10-5-4-9(13)6-11(10)18-8(2)12(14,15)16/h4-8,17H,1-3H3
InChIKeyWWBWHNFFNSDSSE-UHFFFAOYSA-N
MW326.16 g/mol
LogP4.06
Rot. Bonds4

About 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine

1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine (PubChem CID 82976180) has the molecular formula C12H15BrF3NO and a molecular weight of 326.16 g/mol. Its IUPAC name is 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine
PubChem CID82976180
Molecular FormulaC12H15BrF3NO
Molecular Weight326.16 g/mol
Exact Mass325.03
IUPAC Name1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(Br)cc1OC(C)C(F)(F)F
InChIInChI=1S/C12H15BrF3NO/c1-7(17-3)10-5-4-9(13)6-11(10)18-8(2)12(14,15)16/h4-8,17H,1-3H3
InChIKeyWWBWHNFFNSDSSE-UHFFFAOYSA-N
XLogP4.06
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.16
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]propanenitrile
CID 102947392
4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)aniline
CID 66274535
1-[4-bromo-2-[2-(trifluoromethylsulfanyl)ethoxy]phenyl]-N-methylethanamine
CID 102947408
1-[4-bromo-2-(5-bromo-2-methylphenoxy)phenyl]-N-methylethanamine
CID 107284810
1-(4-bromo-2-prop-2-enoxyphenyl)-N-methylethanamine
CID 102947422
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
5-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 102947337
1-[4-bromo-2-[2-(dimethylamino)ethoxy]phenyl]-N-methylethanamine
CID 82975510
3-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-N,N-dimethylpropan-1-amine
CID 82976384
1-[4-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 82975373
1-[4-bromo-2-[(3-bromo-4-fluorophenyl)methoxy]phenyl]-N-methylethanamine
CID 102947327
1-[5-bromo-2-[1-(methylamino)ethyl]phenoxy]-3-methoxypropan-2-ol
CID 102947332

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine (CID 82976180) is 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(Br)cc1OC(C)C(F)(F)F.
What is the InChIKey of 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine?
The InChIKey is WWBWHNFFNSDSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO/c1-7(17-3)10-5-4-9(13)6-11(10)18-8(2)12(14,15)16/h4-8,17H,1-3H3.
What are the key properties of 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine?
1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine has a molecular weight of 326.16 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 82976180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).