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

C13H18FIN2O2 — CID 115326179

IUPAC5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
SMILESCC(C)CCCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FIN2O2/c1-9(2)5-3-4-6-16-12-7-10(14)11(15)8-13(12)17(18)19/h7-9,16H,3-6H2,1-2H3
InChIKeyMTZZPNLROIZGRN-UHFFFAOYSA-N
MW380.20 g/mol
LogP4.58
Rot. Bonds7

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

5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline (PubChem CID 115326179) has the molecular formula C13H18FIN2O2 and a molecular weight of 380.20 g/mol. Its IUPAC name is 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline.

Molecular Properties

Compound Name5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
PubChem CID115326179
Molecular FormulaC13H18FIN2O2
Molecular Weight380.20 g/mol
Exact Mass380.04
IUPAC Name5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
SMILESCC(C)CCCCNc1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FIN2O2/c1-9(2)5-3-4-6-16-12-7-10(14)11(15)8-13(12)17(18)19/h7-9,16H,3-6H2,1-2H3
InChIKeyMTZZPNLROIZGRN-UHFFFAOYSA-N
XLogP4.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 54.58
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-(4-methylpentyl)-2-nitroaniline
CID 66101220
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
4-fluoro-5-methyl-N-(7-methyloctyl)-2-nitroaniline
CID 107816072
5-bromo-4-fluoro-N-(7-methyloctyl)-2-nitroaniline
CID 107816195
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-(5-methylhexylamino)-4-nitrobenzoic acid
CID 104700076
4,5-dichloro-N-(5-methylhexyl)-2-nitroaniline
CID 115326215
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
5-chloro-N-(5-methylhexyl)-2-nitroaniline
CID 113316036
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

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline?
The IUPAC name of 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline (CID 115326179) is 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline.
What is the SMILES notation for 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline?
The canonical SMILES for 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline is CC(C)CCCCNc1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline?
The InChIKey is MTZZPNLROIZGRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FIN2O2/c1-9(2)5-3-4-6-16-12-7-10(14)11(15)8-13(12)17(18)19/h7-9,16H,3-6H2,1-2H3.
What are the key properties of 5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline?
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline has a molecular weight of 380.20 g/mol, XLogP of 4.58, 7 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-(5-methylhexyl)-2-nitroaniline is sourced from PubChem (CID 115326179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).