4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline

C12H8BrClF4N2OS — CID 168581583

IUPAC4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
SMILESFc1cc(NCc2cnc(Cl)s2)c(OCC(F)(F)F)cc1Br
InChIInChI=1S/C12H8BrClF4N2OS/c13-7-1-10(21-5-12(16,17)18)9(2-8(7)15)19-3-6-4-20-11(14)22-6/h1-2,4,19H,3,5H2
InChIKeyKZDRDXYREJLDKO-UHFFFAOYSA-N
MW419.63 g/mol
LogP5.25
Rot. Bonds5

About 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline

4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline (PubChem CID 168581583) has the molecular formula C12H8BrClF4N2OS and a molecular weight of 419.63 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
PubChem CID168581583
Molecular FormulaC12H8BrClF4N2OS
Molecular Weight419.63 g/mol
Exact Mass417.92
IUPAC Name4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
SMILESFc1cc(NCc2cnc(Cl)s2)c(OCC(F)(F)F)cc1Br
InChIInChI=1S/C12H8BrClF4N2OS/c13-7-1-10(21-5-12(16,17)18)9(2-8(7)15)19-3-6-4-20-11(14)22-6/h1-2,4,19H,3,5H2
InChIKeyKZDRDXYREJLDKO-UHFFFAOYSA-N
XLogP5.25
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-4-iodoaniline
CID 168583459
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline
CID 168580785
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(2,2,2-trifluoroethoxy)aniline
CID 168583320
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
3-bromo-2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoroaniline
CID 168581043
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 168583195
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoro-6-(trifluoromethyl)aniline
CID 168582613
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-methoxy-3-(trifluoromethyl)aniline
CID 168582022
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
CID 168583199
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-iodo-3-(trifluoromethyl)aniline
CID 168582660

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline?
The IUPAC name of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline (CID 168581583) is 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline is Fc1cc(NCc2cnc(Cl)s2)c(OCC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline?
The InChIKey is KZDRDXYREJLDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClF4N2OS/c13-7-1-10(21-5-12(16,17)18)9(2-8(7)15)19-3-6-4-20-11(14)22-6/h1-2,4,19H,3,5H2.
What are the key properties of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline?
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline has a molecular weight of 419.63 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline is sourced from PubChem (CID 168581583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).