4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

C12H11FN2O2S — CID 34014238

IUPAC4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccsc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O2S/c1-8-4-5-18-12(8)7-14-10-3-2-9(13)6-11(10)15(16)17/h2-6,14H,7H2,1H3
InChIKeyUMKPVBDKQHFPJW-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.72
Rot. Bonds4

About 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline

4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (PubChem CID 34014238) has the molecular formula C12H11FN2O2S and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
PubChem CID34014238
Molecular FormulaC12H11FN2O2S
Molecular Weight266.30 g/mol
Exact Mass266.05
IUPAC Name4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
SMILESCc1ccsc1CNc1ccc(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11FN2O2S/c1-8-4-5-18-12(8)7-14-10-3-2-9(13)6-11(10)15(16)17/h2-6,14H,7H2,1H3
InChIKeyUMKPVBDKQHFPJW-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426527
N-[(3-methylthiophen-2-yl)methyl]-2-nitro-4-(trifluoromethyl)aniline
CID 43427089
4,5-dimethyl-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 55037525
4-[(3-methylthiophen-2-yl)methylamino]-3-nitrobenzonitrile
CID 34014220
N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43426528
4-fluoro-2-nitro-N-[(2,4,6-trimethylphenyl)methyl]aniline
CID 43685274
4-fluoro-N-[(5-methylthiophen-2-yl)methyl]-2-nitroaniline
CID 43685252
4-fluoro-N-[(3-methyl-2-pyridinyl)methyl]-2-nitroaniline
CID 115613228
2-fluoro-N-[(3-methylthiophen-2-yl)methyl]-6-nitroaniline
CID 81310346
4-fluoro-2-nitro-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62760174
N-[(5-ethylthiophen-2-yl)methyl]-4-fluoro-2-nitroaniline
CID 60966044
2-[(4,5-dimethyl-2-nitroanilino)methyl]thiophen-3-amine
CID 66385600

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline (CID 34014238) is 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is Cc1ccsc1CNc1ccc(F)cc1[N+](=O)[O-].
What is the InChIKey of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
The InChIKey is UMKPVBDKQHFPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11FN2O2S/c1-8-4-5-18-12(8)7-14-10-3-2-9(13)6-11(10)15(16)17/h2-6,14H,7H2,1H3.
What are the key properties of 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline?
4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline has a molecular weight of 266.30 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3-methylthiophen-2-yl)methyl]-2-nitroaniline is sourced from PubChem (CID 34014238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).