N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine

C13H18FIN2O2 — CID 66102471

IUPACN-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
SMILESCCNC(Cc1cc(F)c(I)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18FIN2O2/c1-4-16-12(8(2)3)6-9-5-10(14)11(15)7-13(9)17(18)19/h5,7-8,12,16H,4,6H2,1-3H3
InChIKeyWTBAXLWBWRMIGW-UHFFFAOYSA-N
MW380.20 g/mol
LogP3.52
Rot. Bonds6

About N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine

N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine (PubChem CID 66102471) has the molecular formula C13H18FIN2O2 and a molecular weight of 380.20 g/mol. Its IUPAC name is N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine.

Molecular Properties

Compound NameN-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
PubChem CID66102471
Molecular FormulaC13H18FIN2O2
Molecular Weight380.20 g/mol
Exact Mass380.04
IUPAC NameN-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine
SMILESCCNC(Cc1cc(F)c(I)cc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C13H18FIN2O2/c1-4-16-12(8(2)3)6-9-5-10(14)11(15)7-13(9)17(18)19/h5,7-8,12,16H,4,6H2,1-3H3
InChIKeyWTBAXLWBWRMIGW-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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-(2-bromopropyl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66100124
N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
CID 66101301
1-(4-bromo-5-fluoro-2-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 66109943
1-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpropan-2-amine
CID 66076700
5-fluoro-4-iodo-2-nitro-N-propan-2-ylaniline
CID 66100227
N-ethyl-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-amine
CID 63201804
2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
CID 66102085
1-N-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,2-diamine
CID 66100865
5-fluoro-4-iodo-N-methyl-2-nitroaniline
CID 66100620
1-[2-(difluoromethyl)-4-nitrophenyl]-N-ethyl-3-methylbutan-2-amine
CID 63734294
N-ethyl-N'-(5-fluoro-4-iodo-2-nitrophenyl)propane-1,3-diamine
CID 66100467
5-fluoro-4-iodo-N-(4-methylpentyl)-2-nitroaniline
CID 66101220

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine?
The IUPAC name of N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine (CID 66102471) is N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine.
What is the SMILES notation for N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine?
The canonical SMILES for N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine is CCNC(Cc1cc(F)c(I)cc1[N+](=O)[O-])C(C)C.
What is the InChIKey of N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine?
The InChIKey is WTBAXLWBWRMIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FIN2O2/c1-4-16-12(8(2)3)6-9-5-10(14)11(15)7-13(9)17(18)19/h5,7-8,12,16H,4,6H2,1-3H3.
What are the key properties of N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine?
N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine has a molecular weight of 380.20 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-(5-fluoro-4-iodo-2-nitrophenyl)-3-methylbutan-2-amine is sourced from PubChem (CID 66102471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).