5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline

C11H12ClFN2O2S — CID 106429966

IUPAC5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
SMILESC=CCSCCNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O2S/c1-2-4-18-5-3-14-10-6-8(12)9(13)7-11(10)15(16)17/h2,6-7,14H,1,3-5H2
InChIKeyHMSGNTWVCFTMTJ-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.72
Rot. Bonds7

About 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline

5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline (PubChem CID 106429966) has the molecular formula C11H12ClFN2O2S and a molecular weight of 290.75 g/mol. Its IUPAC name is 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline.

Molecular Properties

Compound Name5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
PubChem CID106429966
Molecular FormulaC11H12ClFN2O2S
Molecular Weight290.75 g/mol
Exact Mass290.03
IUPAC Name5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
SMILESC=CCSCCNc1cc(Cl)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C11H12ClFN2O2S/c1-2-4-18-5-3-14-10-6-8(12)9(13)7-11(10)15(16)17/h2,6-7,14H,1,3-5H2
InChIKeyHMSGNTWVCFTMTJ-UHFFFAOYSA-N
XLogP3.72
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
CID 114248238
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
4-nitro-3-(2-prop-2-enylsulfanylethylamino)benzoic acid
CID 114187753
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
6-nitro-7-(2-prop-2-enylsulfanylethylamino)-3H-quinazolin-4-one
CID 137272757
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
4,5-dichloro-2-nitro-N-[2-(trifluoromethylsulfanyl)ethyl]aniline
CID 106430921
4-chloro-2-methyl-5-nitro-N-(2-prop-2-enylsulfanylethyl)benzenesulfonamide
CID 103816251
2-[(5-chloro-4-fluoro-2-nitroanilino)methylidene]propanedinitrile
CID 168541224
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
6-chloro-5-nitro-N-(2-prop-2-enylsulfanylethyl)pyrimidin-4-amine
CID 106431901

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline?
The IUPAC name of 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline (CID 106429966) is 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline.
What is the SMILES notation for 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline?
The canonical SMILES for 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline is C=CCSCCNc1cc(Cl)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline?
The InChIKey is HMSGNTWVCFTMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN2O2S/c1-2-4-18-5-3-14-10-6-8(12)9(13)7-11(10)15(16)17/h2,6-7,14H,1,3-5H2.
What are the key properties of 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline?
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline has a molecular weight of 290.75 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline is sourced from PubChem (CID 106429966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).