N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine

C11H12FIN2O4S — CID 66100233

IUPACN-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FIN2O4S/c12-8-5-10(11(15(16)17)6-9(8)13)14-7-1-3-20(18,19)4-2-7/h5-7,14H,1-4H2
InChIKeyYOYAINYUMDFMJW-UHFFFAOYSA-N
MW414.20 g/mol
LogP2.33
Rot. Bonds3

About N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine

N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine (PubChem CID 66100233) has the molecular formula C11H12FIN2O4S and a molecular weight of 414.20 g/mol. Its IUPAC name is N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine
PubChem CID66100233
Molecular FormulaC11H12FIN2O4S
Molecular Weight414.20 g/mol
Exact Mass413.95
IUPAC NameN-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NC1CCS(=O)(=O)CC1
InChIInChI=1S/C11H12FIN2O4S/c12-8-5-10(11(15(16)17)6-9(8)13)14-7-1-3-20(18,19)4-2-7/h5-7,14H,1-4H2
InChIKeyYOYAINYUMDFMJW-UHFFFAOYSA-N
XLogP2.33
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.20
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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

N-cyclopropyl-5-fluoro-4-iodo-2-nitroaniline
CID 66100425
N-(4-bromo-5-fluoro-2-nitrophenyl)-1,1-dioxothian-4-amine
CID 66109875
cis-(1R,3S)-3-(5-fluoro-4-iodo-2-nitroanilino)cyclopentane-1-carboxylic acid
CID 106322050
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothian-4-amine
CID 43719371
N-(2-nitrophenyl)-1,1-dioxothian-4-amine
CID 43615402
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
4-bromo-N-cyclobutyl-5-fluoro-2-nitroaniline
CID 66111259
4-N-(4-bromo-5-fluoro-2-nitrophenyl)-1-N-methylcyclohexane-1,4-diamine
CID 79111160
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
2-N-cyclopropyl-4,5-difluorobenzene-1,2-diamine;N-cyclopropyl-4,5-difluoro-2-nitroaniline;methanol
CID 162118777
N-(4-fluoro-3-nitrophenyl)-1,1-dioxothiolan-3-amine
CID 60708678
4-N-(4-chloro-5-fluoro-2-nitrophenyl)cyclohexane-1,4-diamine
CID 66079309

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine?
The IUPAC name of N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine (CID 66100233) is N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine.
What is the SMILES notation for N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine?
The canonical SMILES for N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine is O=[N+]([O-])c1cc(I)c(F)cc1NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine?
The InChIKey is YOYAINYUMDFMJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FIN2O4S/c12-8-5-10(11(15(16)17)6-9(8)13)14-7-1-3-20(18,19)4-2-7/h5-7,14H,1-4H2.
What are the key properties of N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine?
N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine has a molecular weight of 414.20 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-4-iodo-2-nitrophenyl)-1,1-dioxothian-4-amine is sourced from PubChem (CID 66100233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).