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

C17H10Cl3F3N2OS — CID 168583225

IUPACN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
SMILESFC(F)(F)c1cc(Cl)c(Oc2ccc(NCc3cnc(Cl)s3)cc2)c(Cl)c1
InChIInChI=1S/C17H10Cl3F3N2OS/c18-13-5-9(17(21,22)23)6-14(19)15(13)26-11-3-1-10(2-4-11)24-7-12-8-25-16(20)27-12/h1-6,8,24H,7H2
InChIKeyHCIFCBMRJJDSMA-UHFFFAOYSA-N
MW453.70 g/mol
LogP7.53
Rot. Bonds5

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

N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline (PubChem CID 168583225) has the molecular formula C17H10Cl3F3N2OS and a molecular weight of 453.70 g/mol. Its IUPAC name is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline.

Molecular Properties

Compound NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
PubChem CID168583225
Molecular FormulaC17H10Cl3F3N2OS
Molecular Weight453.70 g/mol
Exact Mass451.95
IUPAC NameN-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline
SMILESFC(F)(F)c1cc(Cl)c(Oc2ccc(NCc3cnc(Cl)s3)cc2)c(Cl)c1
InChIInChI=1S/C17H10Cl3F3N2OS/c18-13-5-9(17(21,22)23)6-14(19)15(13)26-11-3-1-10(2-4-11)24-7-12-8-25-16(20)27-12/h1-6,8,24H,7H2
InChIKeyHCIFCBMRJJDSMA-UHFFFAOYSA-N
XLogP7.53
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.70
LogP ≤ 57.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(3,4-dimethylphenoxy)aniline
CID 168583067
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]-3,5-bis(2,2,2-trifluoroethoxy)aniline
CID 168583320
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]-4-(2-phenoxyethoxy)aniline
CID 168583829
3-[4-[(2-chloro-1,3-thiazol-5-yl)methylamino]phenyl]-N,N-dimethyl-5-(trifluoromethyl)pyridin-2-amine
CID 168582799
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-(trifluoromethoxy)aniline
CID 168579556
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(difluoromethyl)aniline
CID 168580395
4-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]aniline
CID 168580785
2,6-dichloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)aniline
CID 168581353

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline?
The IUPAC name of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline (CID 168583225) is N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline.
What is the SMILES notation for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline?
The canonical SMILES for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline is FC(F)(F)c1cc(Cl)c(Oc2ccc(NCc3cnc(Cl)s3)cc2)c(Cl)c1.
What is the InChIKey of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline?
The InChIKey is HCIFCBMRJJDSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Cl3F3N2OS/c18-13-5-9(17(21,22)23)6-14(19)15(13)26-11-3-1-10(2-4-11)24-7-12-8-25-16(20)27-12/h1-6,8,24H,7H2.
What are the key properties of N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline?
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline has a molecular weight of 453.70 g/mol, XLogP of 7.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]aniline is sourced from PubChem (CID 168583225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).