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

C13H11ClF3N3O2S — CID 55830706

IUPAC5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ncc(CN(C)c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H11ClF3N3O2S/c1-7-18-5-8(23-7)6-19(2)11-4-10(14)9(13(15,16)17)3-12(11)20(21)22/h3-5H,6H2,1-2H3
InChIKeyRCGXAYWAIUYHFQ-UHFFFAOYSA-N
MW365.76 g/mol
LogP4.67
Rot. Bonds4

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

5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 55830706) has the molecular formula C13H11ClF3N3O2S and a molecular weight of 365.76 g/mol. Its IUPAC name is 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID55830706
Molecular FormulaC13H11ClF3N3O2S
Molecular Weight365.76 g/mol
Exact Mass365.02
IUPAC Name5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1ncc(CN(C)c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H11ClF3N3O2S/c1-7-18-5-8(23-7)6-19(2)11-4-10(14)9(13(15,16)17)3-12(11)20(21)22/h3-5H,6H2,1-2H3
InChIKeyRCGXAYWAIUYHFQ-UHFFFAOYSA-N
XLogP4.67
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.76
LogP ≤ 54.67
H-Bond Donors ≤ 50
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

4-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 60794318
1-chloro-5-fluoro-4-nitro-2-(trifluoromethyl)benzene
CID 58919797
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,6-dimethyl-3-nitropyridin-2-amine
CID 141449791
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-(trifluoromethyl)aniline
CID 54868758
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 55830936
4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrobenzoic acid
CID 60651614
2,6-dichloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-4-nitroaniline
CID 104917275
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
(1R)-1-[4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-nitrophenyl]ethanol
CID 63371163
N-[(2-chloro-1,3-thiazol-5-yl)methyl]-N,4,6-trimethyl-3-nitropyridin-2-amine
CID 141449787
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
4-[(2-methyl-1,3-thiazol-5-yl)methylsulfonyl]-2-(trifluoromethyl)benzonitrile
CID 91662751

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 55830706) is 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is Cc1ncc(CN(C)c2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])s1.
What is the InChIKey of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is RCGXAYWAIUYHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N3O2S/c1-7-18-5-8(23-7)6-19(2)11-4-10(14)9(13(15,16)17)3-12(11)20(21)22/h3-5H,6H2,1-2H3.
What are the key properties of 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 365.76 g/mol, XLogP of 4.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-methyl-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 55830706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).