5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline

C11H8FIN2O2S — CID 66100254

IUPAC5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCc1ccsc1
InChIInChI=1S/C11H8FIN2O2S/c12-8-3-10(11(15(16)17)4-9(8)13)14-5-7-1-2-18-6-7/h1-4,6,14H,5H2
InChIKeyCHZZHRZEFXDQRD-UHFFFAOYSA-N
MW378.17 g/mol
LogP4.01
Rot. Bonds4

About 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline

5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 66100254) has the molecular formula C11H8FIN2O2S and a molecular weight of 378.17 g/mol. Its IUPAC name is 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
PubChem CID66100254
Molecular FormulaC11H8FIN2O2S
Molecular Weight378.17 g/mol
Exact Mass377.93
IUPAC Name5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1cc(I)c(F)cc1NCc1ccsc1
InChIInChI=1S/C11H8FIN2O2S/c12-8-3-10(11(15(16)17)4-9(8)13)14-5-7-1-2-18-6-7/h1-4,6,14H,5H2
InChIKeyCHZZHRZEFXDQRD-UHFFFAOYSA-N
XLogP4.01
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.17
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

4-[(5-fluoro-4-iodo-2-nitroanilino)methyl]benzonitrile
CID 66101217
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101636
2-fluoro-5-methoxy-4-nitro-N-(thiophen-3-ylmethyl)aniline
CID 103883268
N'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
5-bromo-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 65343552
N-[(2,5-difluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66101826
3,5-difluoro-2-nitro-N-(thiophen-3-ylmethyl)aniline
CID 113325525
2-fluoro-6-nitro-N-(thiophen-3-ylmethyl)aniline
CID 81309803
N-[(2-bromo-5-fluorophenyl)methyl]-5-fluoro-4-iodo-2-nitroaniline
CID 66100038
1-(5-fluoro-4-iodo-2-nitroanilino)-2-methylpropan-2-ol
CID 66101833
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379139
N-[(2,4-difluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylmethanamine
CID 63248342

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline (CID 66100254) is 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline is O=[N+]([O-])c1cc(I)c(F)cc1NCc1ccsc1.
What is the InChIKey of 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is CHZZHRZEFXDQRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FIN2O2S/c12-8-3-10(11(15(16)17)4-9(8)13)14-5-7-1-2-18-6-7/h1-4,6,14H,5H2.
What are the key properties of 5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline?
5-fluoro-4-iodo-2-nitro-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 378.17 g/mol, XLogP of 4.01, 4 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-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 66100254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).