2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline

C10H13FN2O2S — CID 81310343

IUPAC2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
SMILESCSCCCNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O2S/c1-16-7-3-6-12-10-8(11)4-2-5-9(10)13(14)15/h2,4-5,12H,3,6-7H2,1H3
InChIKeyBVUDWJVBXOTATJ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.90
Rot. Bonds6

About 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline

2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline (PubChem CID 81310343) has the molecular formula C10H13FN2O2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline.

Molecular Properties

Compound Name2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
PubChem CID81310343
Molecular FormulaC10H13FN2O2S
Molecular Weight244.29 g/mol
Exact Mass244.07
IUPAC Name2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline
SMILESCSCCCNc1c(F)cccc1[N+](=O)[O-]
InChIInChI=1S/C10H13FN2O2S/c1-16-7-3-6-12-10-8(11)4-2-5-9(10)13(14)15/h2,4-5,12H,3,6-7H2,1H3
InChIKeyBVUDWJVBXOTATJ-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

2-bromo-6-fluoro-N-(3-methylsulfanylpropyl)aniline
CID 107597873
4-fluoro-N-(3-methylsulfanylpropyl)-3-nitroaniline
CID 43719223
3-(2-fluoro-6-nitroanilino)propanoic acid
CID 23111109
N-(4-methylsulfanylbutyl)-2-nitroaniline
CID 115637403
3-(2-fluoro-6-nitroanilino)-2-hydroxy-2-methylpropanoic acid
CID 122061038
3-(2-fluoro-6-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81411575
2-(2-fluoro-6-nitroanilino)-2-methylpropane-1,3-diol
CID 112740614
N-[(3,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310965
2,6-difluoro-3-methyl-N-(3-methylsulfanylpropyl)aniline
CID 82818042
N-[(2,5-dimethylphenyl)methyl]-2-fluoro-6-nitroaniline
CID 81310984
(2-fluoro-6-nitrophenyl)hydrazine
CID 81310893
3-bromo-N-(3-methylsulfanylpropyl)-5-nitropyridin-4-amine
CID 103878057

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline?
The IUPAC name of 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline (CID 81310343) is 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline.
What is the SMILES notation for 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline?
The canonical SMILES for 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline is CSCCCNc1c(F)cccc1[N+](=O)[O-].
What is the InChIKey of 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline?
The InChIKey is BVUDWJVBXOTATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O2S/c1-16-7-3-6-12-10-8(11)4-2-5-9(10)13(14)15/h2,4-5,12H,3,6-7H2,1H3.
What are the key properties of 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline?
2-fluoro-N-(3-methylsulfanylpropyl)-6-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 2-fluoro-N-(3-methylsulfanylpropyl)-6-nitroaniline is sourced from PubChem (CID 81310343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).