2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine

C13H10ClF6N3S — CID 168583199

IUPAC2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESFC(F)(F)CNc1ccc(C(F)(F)F)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C13H10ClF6N3S/c14-11-22-5-8(24-11)4-21-10-3-7(13(18,19)20)1-2-9(10)23-6-12(15,16)17/h1-3,5,21,23H,4,6H2
InChIKeyGFJFJOFSNQTCEL-UHFFFAOYSA-N
MW389.75 g/mol
LogP5.40
Rot. Bonds5

About 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine

2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 168583199) has the molecular formula C13H10ClF6N3S and a molecular weight of 389.75 g/mol. Its IUPAC name is 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID168583199
Molecular FormulaC13H10ClF6N3S
Molecular Weight389.75 g/mol
Exact Mass389.02
IUPAC Name2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine
SMILESFC(F)(F)CNc1ccc(C(F)(F)F)cc1NCc1cnc(Cl)s1
InChIInChI=1S/C13H10ClF6N3S/c14-11-22-5-8(24-11)4-21-10-3-7(13(18,19)20)1-2-9(10)23-6-12(15,16)17/h1-3,5,21,23H,4,6H2
InChIKeyGFJFJOFSNQTCEL-UHFFFAOYSA-N
XLogP5.40
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.75
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[2-[(2-chloro-1,3-thiazol-5-yl)methylamino]-4-(trifluoromethyl)anilino]ethyl]carbamate
CID 168579926
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-bis(trifluoromethyl)aniline
CID 168581232
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]-2-naphthalen-2-yloxy-5-(trifluoromethyl)aniline
CID 168580972
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(furan-2-ylmethoxy)-5-(trifluoromethyl)aniline
CID 168582100
5-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 168581795
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2,4-difluoro-3-(trifluoromethyl)aniline
CID 168580126
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-iodo-5-(trifluoromethyl)aniline
CID 168580762
2-bromo-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 168583195
2-chloro-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-4-fluoroaniline
CID 168579575
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-3-fluoro-5-(trifluoromethyl)aniline
CID 168582780

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine (CID 168583199) is 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine is FC(F)(F)CNc1ccc(C(F)(F)F)cc1NCc1cnc(Cl)s1.
What is the InChIKey of 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is GFJFJOFSNQTCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClF6N3S/c14-11-22-5-8(24-11)4-21-10-3-7(13(18,19)20)1-2-9(10)23-6-12(15,16)17/h1-3,5,21,23H,4,6H2.
What are the key properties of 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine?
2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 389.75 g/mol, XLogP of 5.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-N-(2,2,2-trifluoroethyl)-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 168583199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).