3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline

C12H12FN3O2S — CID 47453732

IUPAC3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
SMILESCc1nc(CN(C)c2cccc(F)c2[N+](=O)[O-])cs1
InChIInChI=1S/C12H12FN3O2S/c1-8-14-9(7-19-8)6-15(2)11-5-3-4-10(13)12(11)16(17)18/h3-5,7H,6H2,1-2H3
InChIKeyUBKQLRKJXIYHQJ-UHFFFAOYSA-N
MW281.31 g/mol
LogP3.14
Rot. Bonds4

About 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline

3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline (PubChem CID 47453732) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
PubChem CID47453732
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline
SMILESCc1nc(CN(C)c2cccc(F)c2[N+](=O)[O-])cs1
InChIInChI=1S/C12H12FN3O2S/c1-8-14-9(7-19-8)6-15(2)11-5-3-4-10(13)12(11)16(17)18/h3-5,7H,6H2,1-2H3
InChIKeyUBKQLRKJXIYHQJ-UHFFFAOYSA-N
XLogP3.14
TPSA59.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 53.14
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

3-fluoro-N-methyl-2-nitro-N-(1,3-thiazol-4-ylmethyl)aniline
CID 47406337
3-fluoro-N-methyl-N-[(4-methylphenyl)methyl]-2-nitroaniline
CID 61395066
3-fluoro-N-methyl-N-[(3-methylphenyl)methyl]-2-nitroaniline
CID 61397771
3-N,2-dimethyl-3-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzene-1,3-diamine
CID 63062920
N-[(2-bromophenyl)methyl]-3-fluoro-N-methyl-2-nitroaniline
CID 61395180
3-fluoro-N-methyl-N-(2-methylpropyl)-2-nitroaniline
CID 62045259
2-amino-3-[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]benzenesulfonamide
CID 115992574
N-methyl-2-[[methyl-[(2-methyl-1,3-thiazol-4-yl)methyl]amino]methyl]-6-nitroaniline
CID 107351043
3-fluoro-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 61397781
2-fluoro-6-hydroxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 104917136
2-N,6-N-dimethyl-2-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-nitropyridine-2,6-diamine
CID 80812701
3-[(3-fluoro-N-methyl-2-nitroanilino)methyl]benzonitrile
CID 61397706

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
The IUPAC name of 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline (CID 47453732) is 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
The canonical SMILES for 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline is Cc1nc(CN(C)c2cccc(F)c2[N+](=O)[O-])cs1.
What is the InChIKey of 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
The InChIKey is UBKQLRKJXIYHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-8-14-9(7-19-8)6-15(2)11-5-3-4-10(13)12(11)16(17)18/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline?
3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline has a molecular weight of 281.31 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 47453732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).