2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine

C14H20FIN2O2 — CID 66102085

IUPAC2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
SMILESCCCNC(CC)C(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FIN2O2/c1-4-6-17-13(5-2)9(3)10-7-11(15)12(16)8-14(10)18(19)20/h7-9,13,17H,4-6H2,1-3H3
InChIKeyKWLNAWDWSYJEOQ-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.22
Rot. Bonds7

About 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine

2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine (PubChem CID 66102085) has the molecular formula C14H20FIN2O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine.

Molecular Properties

Compound Name2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
PubChem CID66102085
Molecular FormulaC14H20FIN2O2
Molecular Weight394.23 g/mol
Exact Mass394.06
IUPAC Name2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
SMILESCCCNC(CC)C(C)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20FIN2O2/c1-4-6-17-13(5-2)9(3)10-7-11(15)12(16)8-14(10)18(19)20/h7-9,13,17H,4-6H2,1-3H3
InChIKeyKWLNAWDWSYJEOQ-UHFFFAOYSA-N
XLogP4.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66101308
2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine
CID 66079620
N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
CID 66101301
N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
CID 66102471
2-(3-nitro-2-pyridinyl)-N-propylpentan-3-amine
CID 63562255
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
5-fluoro-N-hexyl-4-iodo-2-nitroaniline
CID 66101044
1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66100124
2-(5-nitropyrimidin-2-yl)-N-propylpentan-3-amine
CID 55222302
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220
N-ethyl-2-(2-nitrophenyl)pentan-3-amine
CID 55221329
5-fluoro-4-iodo-N-(5-methylhexyl)-2-nitroaniline
CID 115326179

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine?
The IUPAC name of 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine (CID 66102085) is 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine.
What is the SMILES notation for 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine?
The canonical SMILES for 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine is CCCNC(CC)C(C)c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine?
The InChIKey is KWLNAWDWSYJEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FIN2O2/c1-4-6-17-13(5-2)9(3)10-7-11(15)12(16)8-14(10)18(19)20/h7-9,13,17H,4-6H2,1-3H3.
What are the key properties of 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine?
2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine has a molecular weight of 394.23 g/mol, XLogP of 4.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine is sourced from PubChem (CID 66102085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).