3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline

C12H12FN3O2S — CID 112697249

IUPAC3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCc1cnc(C(C)Nc2cccc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C12H12FN3O2S/c1-7-6-14-12(19-7)8(2)15-10-5-3-4-9(13)11(10)16(17)18/h3-6,8,15H,1-2H3
InChIKeyLUBWFNNKQXPGOI-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.67
Rot. Bonds4

About 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline

3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (PubChem CID 112697249) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
PubChem CID112697249
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
SMILESCc1cnc(C(C)Nc2cccc(F)c2[N+](=O)[O-])s1
InChIInChI=1S/C12H12FN3O2S/c1-7-6-14-12(19-7)8(2)15-10-5-3-4-9(13)11(10)16(17)18/h3-6,8,15H,1-2H3
InChIKeyLUBWFNNKQXPGOI-UHFFFAOYSA-N
XLogP3.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.67
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

3-fluoro-N-[1-(5-methylthiophen-2-yl)ethyl]-2-nitroaniline
CID 47389861
5-bromo-4-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 116737291
3-fluoro-N-[1-(4-fluorophenyl)ethyl]-2-nitroaniline
CID 61226059
4-methoxy-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline
CID 115681229
3-bromo-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-5-nitropyridin-2-amine
CID 112697264
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
2-N-(3-fluoro-2-nitrophenyl)propane-1,2-diamine
CID 63733586
1-(2,3-difluorophenyl)-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]ethanamine
CID 103924850
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-2-nitroaniline
CID 133350682
6-methyl-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-(3-nitrophenyl)pyrimidin-4-amine
CID 133337181
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
methyl 2-(3-fluoro-2-nitroanilino)propanoate
CID 60790084

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline (CID 112697249) is 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is Cc1cnc(C(C)Nc2cccc(F)c2[N+](=O)[O-])s1.
What is the InChIKey of 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
The InChIKey is LUBWFNNKQXPGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-7-6-14-12(19-7)8(2)15-10-5-3-4-9(13)11(10)16(17)18/h3-6,8,15H,1-2H3.
What are the key properties of 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline?
3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[1-(5-methyl-1,3-thiazol-2-yl)ethyl]-2-nitroaniline is sourced from PubChem (CID 112697249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).