5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline

C14H13ClF3N3O2S — CID 95354046

IUPAC5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1nc(C)c([C@H](C)Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H13ClF3N3O2S/c1-6-13(24-8(3)19-6)7(2)20-11-5-10(15)9(14(16,17)18)4-12(11)21(22)23/h4-5,7,20H,1-3H3/t7-/m0/s1
InChIKeyOHQXBKXTUDCFJW-ZETCQYMHSA-N
MW379.79 g/mol
LogP5.51
Rot. Bonds4

About 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline

5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 95354046) has the molecular formula C14H13ClF3N3O2S and a molecular weight of 379.79 g/mol. Its IUPAC name is 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID95354046
Molecular FormulaC14H13ClF3N3O2S
Molecular Weight379.79 g/mol
Exact Mass379.04
IUPAC Name5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1nc(C)c([C@H](C)Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C14H13ClF3N3O2S/c1-6-13(24-8(3)19-6)7(2)20-11-5-10(15)9(14(16,17)18)4-12(11)21(22)23/h4-5,7,20H,1-3H3/t7-/m0/s1
InChIKeyOHQXBKXTUDCFJW-ZETCQYMHSA-N
XLogP5.51
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.79
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-fluoro-2-nitroaniline
CID 62378159
2-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-nitroaniline
CID 47299091
5-chloro-2-nitro-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-4-(trifluoromethyl)aniline
CID 133423074
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-4-fluoro-3-nitroaniline
CID 63752593
4-bromo-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-(trifluoromethyl)aniline
CID 63751601
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-methyl-6-nitroaniline
CID 115551379
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
2,4,6-trichloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]aniline
CID 63750614
3-chloro-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-5-(trifluoromethyl)aniline
CID 116698896
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methyl-5-nitropyridin-2-amine
CID 62475344
2-chloro-1-N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]benzene-1,4-diamine
CID 55151089
6-[(1S)-1-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-3,4-dihydro-1H-quinolin-2-one
CID 97020909

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline (CID 95354046) is 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline is Cc1nc(C)c([C@H](C)Nc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is OHQXBKXTUDCFJW-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H13ClF3N3O2S/c1-6-13(24-8(3)19-6)7(2)20-11-5-10(15)9(14(16,17)18)4-12(11)21(22)23/h4-5,7,20H,1-3H3/t7-/m0/s1.
What are the key properties of 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline?
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 379.79 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 95354046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).