5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline

C14H12FIN2O2S — CID 66101804

IUPAC5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCCSc1ccccc1
InChIInChI=1S/C14H12FIN2O2S/c15-11-8-13(14(18(19)20)9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyZRDQAGIXGOJFIH-UHFFFAOYSA-N
MW418.23 g/mol
LogP4.54
Rot. Bonds6

About 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline

5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline (PubChem CID 66101804) has the molecular formula C14H12FIN2O2S and a molecular weight of 418.23 g/mol. Its IUPAC name is 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
PubChem CID66101804
Molecular FormulaC14H12FIN2O2S
Molecular Weight418.23 g/mol
Exact Mass417.96
IUPAC Name5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCCSc1ccccc1
InChIInChI=1S/C14H12FIN2O2S/c15-11-8-13(14(18(19)20)9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2
InChIKeyZRDQAGIXGOJFIH-UHFFFAOYSA-N
XLogP4.54
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-5-fluoro-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66079326
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
4-bromo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 60667122
5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 106430576
2,3-difluoro-6-nitro-N-(2-phenylsulfanylethyl)aniline
CID 62532646
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
4-fluoro-2-iodo-N-(2-phenylsulfanylethyl)aniline
CID 79769087
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline (CID 66101804) is 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline is O=[N+]([O-])c1cc(I)c(F)cc1NCCSc1ccccc1.
What is the InChIKey of 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
The InChIKey is ZRDQAGIXGOJFIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FIN2O2S/c15-11-8-13(14(18(19)20)9-12(11)16)17-6-7-21-10-4-2-1-3-5-10/h1-5,8-9,17H,6-7H2.
What are the key properties of 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline?
5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline has a molecular weight of 418.23 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline is sourced from PubChem (CID 66101804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).