N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

C12H12BrF3N2S2 — CID 106785723

IUPACN-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H12BrF3N2S2/c1-2-3-17-10(7-4-9(13)19-6-7)8-5-18-11(20-8)12(14,15)16/h4-6,10,17H,2-3H2,1H3
InChIKeyWVXKQFCGWQEWTO-UHFFFAOYSA-N
MW385.27 g/mol
LogP5.07
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine

N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (PubChem CID 106785723) has the molecular formula C12H12BrF3N2S2 and a molecular weight of 385.27 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
PubChem CID106785723
Molecular FormulaC12H12BrF3N2S2
Molecular Weight385.27 g/mol
Exact Mass383.96
IUPAC NameN-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
SMILESCCCNC(c1csc(Br)c1)c1cnc(C(F)(F)F)s1
InChIInChI=1S/C12H12BrF3N2S2/c1-2-3-17-10(7-4-9(13)19-6-7)8-5-18-11(20-8)12(14,15)16/h4-6,10,17H,2-3H2,1H3
InChIKeyWVXKQFCGWQEWTO-UHFFFAOYSA-N
XLogP5.07
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.27
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[furan-3-yl-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine
CID 106783247
N-[(5-bromothiophen-3-yl)-(5-tert-butylthiophen-2-yl)methyl]propan-1-amine
CID 107961246
N-[(5-bromothiophen-3-yl)-(3,5-difluorophenyl)methyl]propan-1-amine
CID 105142114
3,3-dimethyl-N-propyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]butan-1-amine
CID 106783238
N-[2,2-dimethoxy-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783469
N-[(5-bromothiophen-3-yl)-(2,3,5,6-tetramethylphenyl)methyl]propan-1-amine
CID 107960818
N-[(2-methyl-1,3-thiazol-4-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106786078
N-[(3-fluoro-5-methylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106783572
N-[2-propan-2-ylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783290
N-[(3,5-dibromo-2-pyridinyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]ethanamine
CID 106783665
N-[2-tert-butylsulfanyl-1-[2-(trifluoromethyl)-1,3-thiazol-5-yl]ethyl]propan-1-amine
CID 106783294
N-[(5-bromothiophen-3-yl)-(4-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105164352

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The IUPAC name of N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine (CID 106785723) is N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is CCCNC(c1csc(Br)c1)c1cnc(C(F)(F)F)s1.
What is the InChIKey of N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
The InChIKey is WVXKQFCGWQEWTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrF3N2S2/c1-2-3-17-10(7-4-9(13)19-6-7)8-5-18-11(20-8)12(14,15)16/h4-6,10,17H,2-3H2,1H3.
What are the key properties of N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine?
N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine has a molecular weight of 385.27 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methyl]propan-1-amine is sourced from PubChem (CID 106785723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).