5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline

C11H11FN2O2S — CID 107302333

IUPAC5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
SMILESC#CCSCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O2S/c1-2-6-17-7-5-13-10-8-9(12)3-4-11(10)14(15)16/h1,3-4,8,13H,5-7H2
InChIKeyOGQWXJXWLTYIJK-UHFFFAOYSA-N
MW254.29 g/mol
LogP2.51
Rot. Bonds6

About 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline

5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline (PubChem CID 107302333) has the molecular formula C11H11FN2O2S and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline.

Molecular Properties

Compound Name5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
PubChem CID107302333
Molecular FormulaC11H11FN2O2S
Molecular Weight254.29 g/mol
Exact Mass254.05
IUPAC Name5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
SMILESC#CCSCCNc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H11FN2O2S/c1-2-6-17-7-5-13-10-8-9(12)3-4-11(10)14(15)16/h1,3-4,8,13H,5-7H2
InChIKeyOGQWXJXWLTYIJK-UHFFFAOYSA-N
XLogP2.51
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 52.51
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 106430576
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353
5-fluoro-2-nitro-N-propylaniline
CID 50987928
N-cyclopropyl-N'-(5-fluoro-2-nitrophenyl)ethane-1,2-diamine
CID 62665396
4-nitro-1-N-(2-prop-2-ynylsulfanylethyl)benzene-1,2-diamine
CID 106426082
2-methyl-6-nitro-N-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695
2-(5-fluoro-2-nitroanilino)ethylurea
CID 83114042
5-(5-fluoro-2-nitroanilino)pentanoic acid
CID 18695414
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
N-[3-(5-fluoro-2-nitroanilino)propyl]methanesulfonamide
CID 107302314
5-fluoro-N-[2-(4-methylpiperazin-1-yl)ethyl]-2-nitroaniline
CID 62376423

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
The IUPAC name of 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline (CID 107302333) is 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline.
What is the SMILES notation for 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
The canonical SMILES for 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline is C#CCSCCNc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
The InChIKey is OGQWXJXWLTYIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2S/c1-2-6-17-7-5-13-10-8-9(12)3-4-11(10)14(15)16/h1,3-4,8,13H,5-7H2.
What are the key properties of 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline has a molecular weight of 254.29 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline is sourced from PubChem (CID 107302333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).