4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline

C10H13FN2O2S — CID 43719223

IUPAC4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
SMILESCSCCCNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O2S/c1-16-6-2-5-12-8-3-4-9(11)10(7-8)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyUXWQBALKYFLCAH-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.90
Rot. Bonds6

About 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline

4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline (PubChem CID 43719223) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline.

Molecular Properties

Compound Name4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
PubChem CID43719223
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
SMILESCSCCCNc1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13FN2O2S/c1-16-6-2-5-12-8-3-4-9(11)10(7-8)13(14)15/h3-4,7,12H,2,5-6H2,1H3
InChIKeyUXWQBALKYFLCAH-UHFFFAOYSA-N
XLogP2.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 113385251
N-(3-methylsulfanylpropyl)-4-nitro-3-(trifluoromethyl)aniline
CID 63966131
2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
CID 81310343
4-fluoro-N-methyl-3-nitroaniline
CID 63089505
2-fluoro-5-(3-methylsulfanylpropylamino)benzamide
CID 43705135
4-fluoro-N-(2-methylbutyl)-3-nitroaniline
CID 43719224
3-ethoxy-N-(2-methylsulfanylethyl)-4-nitroaniline
CID 63965225
3-bromo-4-fluoro-N-(4-methylsulfanylbutyl)aniline
CID 103088379
N-[(4-chlorophenyl)methyl]-4-fluoro-3-nitroaniline
CID 43232414
2,5-difluoro-N-(3-methylsulfanylpropyl)-4-nitrobenzamide
CID 104699391
2-(4-fluoro-3-nitroanilino)-N-propylacetamide
CID 32897607
4-fluoro-N-(2-methylpentyl)-3-nitroaniline
CID 43719207

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline?
The IUPAC name of 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline (CID 43719223) is 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline.
What is the SMILES notation for 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline?
The canonical SMILES for 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline is CSCCCNc1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline?
The InChIKey is UXWQBALKYFLCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c1-16-6-2-5-12-8-3-4-9(11)10(7-8)13(14)15/h3-4,7,12H,2,5-6H2,1H3.
What are the key properties of 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline?
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline has a molecular weight of 244.29 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline is sourced from PubChem (CID 43719223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).