4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline

C17H9BrClF5N2OS — CID 168580785

IUPAC4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline
SMILESFc1cc(C(F)(F)F)cc(F)c1Oc1cc(Br)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H9BrClF5N2OS/c18-9-1-2-13(25-6-10-7-26-16(19)28-10)14(5-9)27-15-11(20)3-8(4-12(15)21)17(22,23)24/h1-5,7,25H,6H2
InChIKeySAGIRSDGIBYMGK-UHFFFAOYSA-N
MW499.69 g/mol
LogP7.26
Rot. Bonds5

About 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline

4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline (PubChem CID 168580785) has the molecular formula C17H9BrClF5N2OS and a molecular weight of 499.69 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline
PubChem CID168580785
Molecular FormulaC17H9BrClF5N2OS
Molecular Weight499.69 g/mol
Exact Mass497.92
IUPAC Name4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline
SMILESFc1cc(C(F)(F)F)cc(F)c1Oc1cc(Br)ccc1NCc1cnc(Cl)s1
InChIInChI=1S/C17H9BrClF5N2OS/c18-9-1-2-13(25-6-10-7-26-16(19)28-10)14(5-9)27-15-11(20)3-8(4-12(15)21)17(22,23)24/h1-5,7,25H,6H2
InChIKeySAGIRSDGIBYMGK-UHFFFAOYSA-N
XLogP7.26
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.69
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-fluoro-2-(2,2,2-trifluoroethoxy)aniline
CID 168581583
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
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]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
1-[5-bromo-2-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]ethanone
CID 168582868
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
CID 168583225
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-naphthalen-2-yloxy-5-(trifluoromethyl)aniline
CID 168580972
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(4-phenylphenoxy)-5-(trifluoromethyl)aniline
CID 168583771
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
tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 168579926

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline (CID 168580785) is 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline is Fc1cc(C(F)(F)F)cc(F)c1Oc1cc(Br)ccc1NCc1cnc(Cl)s1.
What is the InChIKey of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline?
The InChIKey is SAGIRSDGIBYMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrClF5N2OS/c18-9-1-2-13(25-6-10-7-26-16(19)28-10)14(5-9)27-15-11(20)3-8(4-12(15)21)17(22,23)24/h1-5,7,25H,6H2.
What are the key properties of 4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline?
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline has a molecular weight of 499.69 g/mol, XLogP of 7.26, 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]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 168580785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).