5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline

C12H16FIN2O2 — CID 66101220

IUPAC5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
SMILESCC(C)CCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FIN2O2/c1-8(2)4-3-5-15-11-6-9(13)10(14)7-12(11)16(17)18/h6-8,15H,3-5H2,1-2H3
InChIKeyFBZKMUWDEIDMJY-UHFFFAOYSA-N
MW366.17 g/mol
LogP4.19
Rot. Bonds6

About 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline

5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline (PubChem CID 66101220) has the molecular formula C12H16FIN2O2 and a molecular weight of 366.17 g/mol. Its IUPAC name is 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
PubChem CID66101220
Molecular FormulaC12H16FIN2O2
Molecular Weight366.17 g/mol
Exact Mass366.02
IUPAC Name5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
SMILESCC(C)CCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C12H16FIN2O2/c1-8(2)4-3-5-15-11-6-9(13)10(14)7-12(11)16(17)18/h6-8,15H,3-5H2,1-2H3
InChIKeyFBZKMUWDEIDMJY-UHFFFAOYSA-N
XLogP4.19
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179
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'-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66086750
2-fluoro-5-(4-methylpentylamino)-4-nitrobenzoic acid
CID 104699922
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
N',N'-diethyl-N-(5-fluoro-4-iodo-2-nitrophenyl)ethane-1,2-diamine
CID 66101013
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
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-N-(4-methylpentyl)-2-nitroaniline?
The IUPAC name of 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline (CID 66101220) is 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline.
What is the SMILES notation for 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline?
The canonical SMILES for 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline is CC(C)CCCNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline?
The InChIKey is FBZKMUWDEIDMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FIN2O2/c1-8(2)4-3-5-15-11-6-9(13)10(14)7-12(11)16(17)18/h6-8,15H,3-5H2,1-2H3.
What are the key properties of 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline?
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline has a molecular weight of 366.17 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline is sourced from PubChem (CID 66101220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).