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

C12H9ClF3N3O2S — CID 55830936

IUPAC5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1nc(CNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H9ClF3N3O2S/c1-6-18-7(5-22-6)4-17-10-3-9(13)8(12(14,15)16)2-11(10)19(20)21/h2-3,5,17H,4H2,1H3
InChIKeyCVCDPHMCZRBKSP-UHFFFAOYSA-N
MW351.74 g/mol
LogP4.64
Rot. Bonds4

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

5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 55830936) has the molecular formula C12H9ClF3N3O2S and a molecular weight of 351.74 g/mol. Its IUPAC name is 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID55830936
Molecular FormulaC12H9ClF3N3O2S
Molecular Weight351.74 g/mol
Exact Mass351.01
IUPAC Name5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCc1nc(CNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cs1
InChIInChI=1S/C12H9ClF3N3O2S/c1-6-18-7(5-22-6)4-17-10-3-9(13)8(12(14,15)16)2-11(10)19(20)21/h2-3,5,17H,4H2,1H3
InChIKeyCVCDPHMCZRBKSP-UHFFFAOYSA-N
XLogP4.64
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.74
LogP ≤ 54.64
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-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitro-3-(trifluoromethyl)aniline
CID 61283628
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,4-dinitroaniline
CID 47230333
2-fluoro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-nitroaniline
CID 47282320
5-chloro-N-[(1S)-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 95354046
N-[2-[5-chloro-2-nitro-4-(trifluoromethyl)anilino]ethyl]-2-methylpropanamide
CID 32651015
5-chloro-N-[(3-ethyl-5-methoxy-1-methylpyrazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 133445591
5-chloro-N-[2-(4-methoxyphenyl)ethyl]-2-nitro-4-(trifluoromethyl)aniline
CID 16959570
5-chloro-4-fluoro-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 114089254
1-[[2-[[5-chloro-2-nitro-4-(trifluoromethyl)anilino]methyl]phenyl]methyl]pyrrolidin-2-one
CID 46405123
1-(2,4-difluoro-5-nitrophenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine
CID 61283007
[5-chloro-2-nitro-4-(trifluoromethyl)anilino]oxy-methoxy-oxophosphanium
CID 174438746
5-chloro-2-methyl-4-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 113334569

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 55830936) is 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is Cc1nc(CNc2cc(Cl)c(C(F)(F)F)cc2[N+](=O)[O-])cs1.
What is the InChIKey of 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is CVCDPHMCZRBKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3N3O2S/c1-6-18-7(5-22-6)4-17-10-3-9(13)8(12(14,15)16)2-11(10)19(20)21/h2-3,5,17H,4H2,1H3.
What are the key properties of 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 351.74 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 55830936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).