5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline

C11H10FIN2O2S — CID 106430576

IUPAC5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
SMILESC#CCSCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FIN2O2S/c1-2-4-18-5-3-14-10-6-8(12)9(13)7-11(10)15(16)17/h1,6-7,14H,3-5H2
InChIKeyGKKSIJLRTKKPCJ-UHFFFAOYSA-N
MW380.18 g/mol
LogP3.12
Rot. Bonds6

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

5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline (PubChem CID 106430576) has the molecular formula C11H10FIN2O2S and a molecular weight of 380.18 g/mol. Its IUPAC name is 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
PubChem CID106430576
Molecular FormulaC11H10FIN2O2S
Molecular Weight380.18 g/mol
Exact Mass379.95
IUPAC Name5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
SMILESC#CCSCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C11H10FIN2O2S/c1-2-4-18-5-3-14-10-6-8(12)9(13)7-11(10)15(16)17/h1,6-7,14H,3-5H2
InChIKeyGKKSIJLRTKKPCJ-UHFFFAOYSA-N
XLogP3.12
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.18
LogP ≤ 53.12
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-fluoro-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline
CID 107302333
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-fluoro-4-iodo-2-nitro-N-(2-phenylsulfanylethyl)aniline
CID 66101804
4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzoic acid
CID 114187767
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
2-methyl-6-nitro-N-(2-prop-2-ynylsulfanylethyl)-1,3-benzothiazol-5-amine
CID 106430695
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
N-ethyl-4-nitro-3-(2-prop-2-ynylsulfanylethylamino)benzamide
CID 106430353

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline (CID 106430576) is 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline is C#CCSCCNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
The InChIKey is GKKSIJLRTKKPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FIN2O2S/c1-2-4-18-5-3-14-10-6-8(12)9(13)7-11(10)15(16)17/h1,6-7,14H,3-5H2.
What are the key properties of 5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline?
5-fluoro-4-iodo-2-nitro-N-(2-prop-2-ynylsulfanylethyl)aniline has a molecular weight of 380.18 g/mol, XLogP of 3.12, 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-prop-2-ynylsulfanylethyl)aniline is sourced from PubChem (CID 106430576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).