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

C13H18FIN2O2 — CID 66101301

IUPACN-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
SMILESCCNC(C)C(CC)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FIN2O2/c1-4-9(8(3)16-5-2)10-6-11(14)12(15)7-13(10)17(18)19/h6-9,16H,4-5H2,1-3H3
InChIKeyZEGDLBQZQXKTGK-UHFFFAOYSA-N
MW380.20 g/mol
LogP3.83
Rot. Bonds6

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

N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine (PubChem CID 66101301) has the molecular formula C13H18FIN2O2 and a molecular weight of 380.20 g/mol. Its IUPAC name is N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine.

Molecular Properties

Compound NameN-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
PubChem CID66101301
Molecular FormulaC13H18FIN2O2
Molecular Weight380.20 g/mol
Exact Mass380.04
IUPAC NameN-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
SMILESCCNC(C)C(CC)c1cc(F)c(I)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18FIN2O2/c1-4-9(8(3)16-5-2)10-6-11(14)12(15)7-13(10)17(18)19/h6-9,16H,4-5H2,1-3H3
InChIKeyZEGDLBQZQXKTGK-UHFFFAOYSA-N
XLogP3.83
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.20
LogP ≤ 53.83
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

2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
CID 66102085
1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66101308
N-ethyl-3-(2-iodo-4-nitrophenyl)pentan-2-amine
CID 66095362
N-ethyl-3-(2-fluoro-4-nitrophenyl)pentan-2-amine
CID 55162012
N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
CID 66102471
1-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66100124
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine
CID 66079620
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
2-[(5-fluoro-4-iodo-2-nitroanilino)methyl]butanoic acid
CID 66087131
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine?
The IUPAC name of N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine (CID 66101301) is N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine.
What is the SMILES notation for N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine?
The canonical SMILES for N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine is CCNC(C)C(CC)c1cc(F)c(I)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine?
The InChIKey is ZEGDLBQZQXKTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FIN2O2/c1-4-9(8(3)16-5-2)10-6-11(14)12(15)7-13(10)17(18)19/h6-9,16H,4-5H2,1-3H3.
What are the key properties of N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine?
N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine has a molecular weight of 380.20 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine is sourced from PubChem (CID 66101301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).