4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline

C14H13FN2O2S — CID 14952980

IUPAC4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
SMILESCSc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13FN2O2S/c1-20-12-5-2-10(3-6-12)9-16-13-7-4-11(15)8-14(13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyIBVWFKTUXIEMOK-UHFFFAOYSA-N
MW292.34 g/mol
LogP4.07
Rot. Bonds5

About 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline

4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline (PubChem CID 14952980) has the molecular formula C14H13FN2O2S and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
PubChem CID14952980
Molecular FormulaC14H13FN2O2S
Molecular Weight292.34 g/mol
Exact Mass292.07
IUPAC Name4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline
SMILESCSc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C14H13FN2O2S/c1-20-12-5-2-10(3-6-12)9-16-13-7-4-11(15)8-14(13)17(18)19/h2-8,16H,9H2,1H3
InChIKeyIBVWFKTUXIEMOK-UHFFFAOYSA-N
XLogP4.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
The IUPAC name of 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline (CID 14952980) is 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline.
What is the SMILES notation for 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
The canonical SMILES for 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline is CSc1ccc(CNc2ccc(F)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
The InChIKey is IBVWFKTUXIEMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O2S/c1-20-12-5-2-10(3-6-12)9-16-13-7-4-11(15)8-14(13)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline?
4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline has a molecular weight of 292.34 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(4-methylsulfanylphenyl)methyl]-2-nitroaniline is sourced from PubChem (CID 14952980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).