3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline

C13H11FN2O2S — CID 80894459

IUPAC3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
SMILESCNc1cc(Sc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O2S/c1-15-10-6-11(16(17)18)8-13(7-10)19-12-4-2-3-9(14)5-12/h2-8,15H,1H3
InChIKeyGKHROSFOXMHNGI-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.93
Rot. Bonds4

About 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline

3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline (PubChem CID 80894459) has the molecular formula C13H11FN2O2S and a molecular weight of 278.31 g/mol. Its IUPAC name is 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline.

Molecular Properties

Compound Name3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
PubChem CID80894459
Molecular FormulaC13H11FN2O2S
Molecular Weight278.31 g/mol
Exact Mass278.05
IUPAC Name3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline
SMILESCNc1cc(Sc2cccc(F)c2)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H11FN2O2S/c1-15-10-6-11(16(17)18)8-13(7-10)19-12-4-2-3-9(14)5-12/h2-8,15H,1H3
InChIKeyGKHROSFOXMHNGI-UHFFFAOYSA-N
XLogP3.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.93
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

N-methyl-3-nitro-5-(4-propan-2-ylphenyl)sulfanylaniline
CID 80872038
N-methyl-3-(2-methylphenyl)sulfanyl-5-nitroaniline
CID 80886011
1-N-methyl-3-N-(3-methylsulfanylphenyl)-5-nitrobenzene-1,3-diamine
CID 80768489
3-(2,5-dimethylphenyl)sulfanyl-N-methyl-5-nitroaniline
CID 80892895
3-N-[(3-fluorophenyl)methyl]-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80773224
1-N,3-N-dimethyl-5-nitrobenzene-1,3-diamine
CID 80770276
N-methyl-3-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]-5-nitroaniline
CID 115384349
N-methyl-3-(1-methylpyrazol-4-yl)sulfanyl-5-nitroaniline
CID 80891805
3-[(3-chloro-2-pyridinyl)sulfanyl]-N-methyl-5-nitroaniline
CID 80890461
N-methyl-3-nitro-5-propan-2-ylsulfanylaniline
CID 80885281
3-N-(2,4-difluorophenyl)-1-N-methyl-5-nitrobenzene-1,3-diamine
CID 80761185
3-[(2-chlorophenyl)methylsulfanyl]-N-methyl-5-nitroaniline
CID 103291571

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline?
The IUPAC name of 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline (CID 80894459) is 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline.
What is the SMILES notation for 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline?
The canonical SMILES for 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline is CNc1cc(Sc2cccc(F)c2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline?
The InChIKey is GKHROSFOXMHNGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O2S/c1-15-10-6-11(16(17)18)8-13(7-10)19-12-4-2-3-9(14)5-12/h2-8,15H,1H3.
What are the key properties of 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline?
3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline has a molecular weight of 278.31 g/mol, XLogP of 3.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)sulfanyl-N-methyl-5-nitroaniline is sourced from PubChem (CID 80894459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).