1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

C13H12BrF3N2S — CID 104996943

IUPAC1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CC(N)c2cc(C(F)(F)F)ccc2Br)cs1
InChIInChI=1S/C13H12BrF3N2S/c1-7-19-9(6-20-7)5-12(18)10-4-8(13(15,16)17)2-3-11(10)14/h2-4,6,12H,5,18H2,1H3
InChIKeyDJBFWDAAOWXLTP-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.48
Rot. Bonds3

About 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine

1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (PubChem CID 104996943) has the molecular formula C13H12BrF3N2S and a molecular weight of 365.22 g/mol. Its IUPAC name is 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.

Molecular Properties

Compound Name1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
PubChem CID104996943
Molecular FormulaC13H12BrF3N2S
Molecular Weight365.22 g/mol
Exact Mass363.99
IUPAC Name1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
SMILESCc1nc(CC(N)c2cc(C(F)(F)F)ccc2Br)cs1
InChIInChI=1S/C13H12BrF3N2S/c1-7-19-9(6-20-7)5-12(18)10-4-8(13(15,16)17)2-3-11(10)14/h2-4,6,12H,5,18H2,1H3
InChIKeyDJBFWDAAOWXLTP-UHFFFAOYSA-N
XLogP4.48
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(4-methyl-1,3-thiazol-2-yl)ethanamine
CID 105019185
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(1,3-thiazol-2-yl)ethanamine
CID 105014893
ethyl 3-(2-bromo-5-tert-butylphenyl)-4-(2-methyl-1,3-thiazol-4-yl)butanoate
CID 153388762
1-[2-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutan-1-amine
CID 104992641
(2R)-2-amino-2-[2-bromo-5-(trifluoromethyl)phenyl]ethanol;hydrochloride
CID 171226794
1-(2-bromo-5-fluorophenyl)-3-(2-methyl-1,3-thiazol-4-yl)propan-2-amine
CID 62799862
1-[2-bromo-5-(trifluoromethyl)phenyl]ethanamine
CID 43825554
(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-3,3-difluoropropan-1-amine;hydrochloride
CID 171313733
1-(2-methylfuran-3-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104789770
1-(6-bromonaphthalen-2-yl)-2-(2-methyl-1,3-thiazol-4-yl)ethanamine
CID 104997244
[1-(2-bromo-5-methoxyphenyl)-2-(2-methyl-1,3-thiazol-4-yl)ethyl]hydrazine
CID 105316196
(4S)-4-amino-4-[2-bromo-5-(trifluoromethyl)phenyl]butan-1-ol;hydrochloride
CID 171226799

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The IUPAC name of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine (CID 104996943) is 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine.
What is the SMILES notation for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The canonical SMILES for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is Cc1nc(CC(N)c2cc(C(F)(F)F)ccc2Br)cs1.
What is the InChIKey of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
The InChIKey is DJBFWDAAOWXLTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2S/c1-7-19-9(6-20-7)5-12(18)10-4-8(13(15,16)17)2-3-11(10)14/h2-4,6,12H,5,18H2,1H3.
What are the key properties of 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine?
1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine has a molecular weight of 365.22 g/mol, XLogP of 4.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-5-(trifluoromethyl)phenyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamine is sourced from PubChem (CID 104996943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).