2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline

C12H6BrClF6N2S — CID 168581232

IUPAC2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cnc(Cl)s2)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H6BrClF6N2S/c13-9-7(12(18,19)20)1-5(11(15,16)17)2-8(9)21-3-6-4-22-10(14)23-6/h1-2,4,21H,3H2
InChIKeyDUPLTELPGAZROL-UHFFFAOYSA-N
MW439.61 g/mol
LogP6.21
Rot. Bonds3

About 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline (PubChem CID 168581232) has the molecular formula C12H6BrClF6N2S and a molecular weight of 439.61 g/mol. Its IUPAC name is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
PubChem CID168581232
Molecular FormulaC12H6BrClF6N2S
Molecular Weight439.61 g/mol
Exact Mass437.90
IUPAC Name2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
SMILESFC(F)(F)c1cc(NCc2cnc(Cl)s2)c(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H6BrClF6N2S/c13-9-7(12(18,19)20)1-5(11(15,16)17)2-8(9)21-3-6-4-22-10(14)23-6/h1-2,4,21H,3H2
InChIKeyDUPLTELPGAZROL-UHFFFAOYSA-N
XLogP6.21
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.61
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
4-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-iodo-5-(trifluoromethyl)aniline
CID 168583999
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-iodo-5-(trifluoromethyl)aniline
CID 168580762
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
CID 168582660
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
2,4-dibromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethylaniline
CID 168579882
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline
CID 168580785
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 168581583
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline
CID 168582022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline?
The IUPAC name of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline (CID 168581232) is 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline.
What is the SMILES notation for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline?
The canonical SMILES for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline is FC(F)(F)c1cc(NCc2cnc(Cl)s2)c(Br)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline?
The InChIKey is DUPLTELPGAZROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrClF6N2S/c13-9-7(12(18,19)20)1-5(11(15,16)17)2-8(9)21-3-6-4-22-10(14)23-6/h1-2,4,21H,3H2.
What are the key properties of 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline?
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline has a molecular weight of 439.61 g/mol, XLogP of 6.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline is sourced from PubChem (CID 168581232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).