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

C13H12F3N3O2S — CID 133326051

IUPACN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCc1cnc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12F3N3O2S/c1-2-9-6-18-12(22-9)7-17-10-4-3-8(13(14,15)16)5-11(10)19(20)21/h3-6,17H,2,7H2,1H3
InChIKeyFZKNIXKYEIXNLR-UHFFFAOYSA-N
MW331.32 g/mol
LogP4.24
Rot. Bonds5

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

N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (PubChem CID 133326051) has the molecular formula C13H12F3N3O2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.

Molecular Properties

Compound NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
PubChem CID133326051
Molecular FormulaC13H12F3N3O2S
Molecular Weight331.32 g/mol
Exact Mass331.06
IUPAC NameN-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
SMILESCCc1cnc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1
InChIInChI=1S/C13H12F3N3O2S/c1-2-9-6-18-12(22-9)7-17-10-4-3-8(13(14,15)16)5-11(10)19(20)21/h3-6,17H,2,7H2,1H3
InChIKeyFZKNIXKYEIXNLR-UHFFFAOYSA-N
XLogP4.24
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 54.24
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-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 107124014
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-nitropyridin-4-amine
CID 103704513
4-chloro-N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-2-nitroaniline
CID 54883132
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
2-nitro-N-(1,2-oxazol-3-ylmethyl)-4-(trifluoromethyl)aniline
CID 79492292
N-butyl-2-nitro-4-(trifluoromethyl)aniline
CID 15785099
2-nitro-N-(1H-pyrazol-4-ylmethyl)-4-(trifluoromethyl)aniline
CID 61000755
N-[(1-methylpyrazol-3-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 82873869
N-[(2-methoxy-4-pyridinyl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 24632049
N-decyl-2-nitro-4-(trifluoromethyl)aniline
CID 162019494
N-heptyl-2-nitro-4-(trifluoromethyl)aniline
CID 43805027
methyl 2-[2-nitro-4-(trifluoromethyl)anilino]acetate
CID 2914645

Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The IUPAC name of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline (CID 133326051) is N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline.
What is the SMILES notation for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The canonical SMILES for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is CCc1cnc(CNc2ccc(C(F)(F)F)cc2[N+](=O)[O-])s1.
What is the InChIKey of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
The InChIKey is FZKNIXKYEIXNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N3O2S/c1-2-9-6-18-12(22-9)7-17-10-4-3-8(13(14,15)16)5-11(10)19(20)21/h3-6,17H,2,7H2,1H3.
What are the key properties of N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline?
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline has a molecular weight of 331.32 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline is sourced from PubChem (CID 133326051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).