2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

C12H9BrF3N3OS — CID 66376863

IUPAC2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(Br)cc2C(F)(F)F)cs1
InChIInChI=1S/C12H9BrF3N3OS/c13-6-1-2-8(7(3-6)12(14,15)16)19-11(20)9-5-21-10(4-17)18-9/h1-3,5H,4,17H2,(H,19,20)
InChIKeyLJMPMQFRNZQDHX-UHFFFAOYSA-N
MW380.19 g/mol
LogP3.64
Rot. Bonds3

About 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 66376863) has the molecular formula C12H9BrF3N3OS and a molecular weight of 380.19 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
PubChem CID66376863
Molecular FormulaC12H9BrF3N3OS
Molecular Weight380.19 g/mol
Exact Mass378.96
IUPAC Name2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
SMILESNCc1nc(C(=O)Nc2ccc(Br)cc2C(F)(F)F)cs1
InChIInChI=1S/C12H9BrF3N3OS/c13-6-1-2-8(7(3-6)12(14,15)16)19-11(20)9-5-21-10(4-17)18-9/h1-3,5H,4,17H2,(H,19,20)
InChIKeyLJMPMQFRNZQDHX-UHFFFAOYSA-N
XLogP3.64
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 62788227
2-(aminomethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
CID 66381003
5-bromo-N-[4-bromo-2-(trifluoromethyl)phenyl]thiophene-3-carboxamide
CID 60792710
2-(aminomethyl)-N-(4-bromo-2,6-dichlorophenyl)-1,3-thiazole-4-carboxamide
CID 66377996
N-[4-amino-2-(trifluoromethyl)phenyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 65199742
2-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-1,3-thiazole-4-carboxamide
CID 81494297
2-(aminomethyl)-N-(3-bromo-4-iodophenyl)-1,3-thiazole-4-carboxamide
CID 113266598
2-(aminomethyl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 66376828
2-[[2-(2-aminoethyl)-1,3-thiazole-4-carbonyl]amino]-4-bromobenzoic acid
CID 66388543
2-(aminomethyl)-N-(2-chloro-5-iodophenyl)-1,3-thiazole-4-carboxamide
CID 114259758
2-(aminomethyl)-N-(2,3,5-trifluorophenyl)-1,3-thiazole-4-carboxamide
CID 66376335
2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66377693

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide (CID 66376863) is 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is NCc1nc(C(=O)Nc2ccc(Br)cc2C(F)(F)F)cs1.
What is the InChIKey of 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
The InChIKey is LJMPMQFRNZQDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF3N3OS/c13-6-1-2-8(7(3-6)12(14,15)16)19-11(20)9-5-21-10(4-17)18-9/h1-3,5H,4,17H2,(H,19,20).
What are the key properties of 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide?
2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 380.19 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-N-[4-bromo-2-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 66376863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).