4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline

C11H14ClFN2O2S — CID 114248238

IUPAC4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
SMILESCCSCCCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClFN2O2S/c1-2-18-5-3-4-14-10-7-9(13)8(12)6-11(10)15(16)17/h6-7,14H,2-5H2,1H3
InChIKeyBDWMSRHJUPTEHD-UHFFFAOYSA-N
MW292.76 g/mol
LogP3.94
Rot. Bonds7

About 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline

4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline (PubChem CID 114248238) has the molecular formula C11H14ClFN2O2S and a molecular weight of 292.76 g/mol. Its IUPAC name is 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline.

Molecular Properties

Compound Name4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
PubChem CID114248238
Molecular FormulaC11H14ClFN2O2S
Molecular Weight292.76 g/mol
Exact Mass292.04
IUPAC Name4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline
SMILESCCSCCCNc1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C11H14ClFN2O2S/c1-2-18-5-3-4-14-10-7-9(13)8(12)6-11(10)15(16)17/h6-7,14H,2-5H2,1H3
InChIKeyBDWMSRHJUPTEHD-UHFFFAOYSA-N
XLogP3.94
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.76
LogP ≤ 53.94
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

N'-(4-chloro-5-fluoro-2-nitrophenyl)butane-1,4-diamine
CID 66079116
2-(4-chloro-5-fluoro-2-nitroanilino)-N-ethylethanesulfonamide
CID 106337969
5-chloro-4-fluoro-2-nitro-N-(2-prop-2-enylsulfanylethyl)aniline
CID 106429966
4-chloro-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
1-N-(4-chloro-5-fluoro-2-nitrophenyl)-2-methylpropane-1,2-diamine
CID 113282802
4-chloro-5-fluoro-2-nitro-N-(3-piperazin-1-ylpropyl)aniline
CID 66078394
N-(5-chloro-4-fluoro-2-nitrophenyl)-N',N'-dimethylethane-1,2-diamine
CID 114089224
4-chloro-5-fluoro-N-[2-(2-methylprop-2-enoxy)ethyl]-2-nitroaniline
CID 114468581
4-chloro-5-fluoro-2-nitro-N-(2-piperidin-1-ylethyl)aniline
CID 66077199
N,N'-bis(4,5-dichloro-2-nitrophenyl)ethane-1,2-diamine
CID 91716539
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
CID 114248129

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline?
The IUPAC name of 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline (CID 114248238) is 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline.
What is the SMILES notation for 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline?
The canonical SMILES for 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline is CCSCCCNc1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline?
The InChIKey is BDWMSRHJUPTEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN2O2S/c1-2-18-5-3-4-14-10-7-9(13)8(12)6-11(10)15(16)17/h6-7,14H,2-5H2,1H3.
What are the key properties of 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline?
4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline has a molecular weight of 292.76 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-ethylsulfanylpropyl)-5-fluoro-2-nitroaniline is sourced from PubChem (CID 114248238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).