2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine

C13H18ClFN2O2 — CID 66079620

IUPAC2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine
SMILESCCNC(CC)C(C)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClFN2O2/c1-4-12(16-5-2)8(3)9-6-11(15)10(14)7-13(9)17(18)19/h6-8,12,16H,4-5H2,1-3H3
InChIKeyKAAXZZVENAQBMJ-UHFFFAOYSA-N
MW288.75 g/mol
LogP3.88
Rot. Bonds6

About 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine

2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine (PubChem CID 66079620) has the molecular formula C13H18ClFN2O2 and a molecular weight of 288.75 g/mol. Its IUPAC name is 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine.

Molecular Properties

Compound Name2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine
PubChem CID66079620
Molecular FormulaC13H18ClFN2O2
Molecular Weight288.75 g/mol
Exact Mass288.10
IUPAC Name2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine
SMILESCCNC(CC)C(C)c1cc(F)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18ClFN2O2/c1-4-12(16-5-2)8(3)9-6-11(15)10(14)7-13(9)17(18)19/h6-8,12,16H,4-5H2,1-3H3
InChIKeyKAAXZZVENAQBMJ-UHFFFAOYSA-N
XLogP3.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.75
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-chloro-5-fluoro-2-nitrophenyl)butan-2-amine
CID 66079416
2-(5-fluoro-4-iodo-2-nitrophenyl)-N-propylpentan-3-amine
CID 66102085
1-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpropan-2-amine
CID 66076700
N-ethyl-2-(2-nitrophenyl)pentan-3-amine
CID 55221329
2-(5-chloro-2-nitrophenyl)-N-methylpentan-3-amine
CID 115472081
1-(3-chloropentan-2-yl)-5-fluoro-4-iodo-2-nitrobenzene
CID 66101308
N-ethyl-3-(4-fluoro-5-methoxy-2-nitrophenyl)butan-2-amine
CID 63597479
2-(3-ethoxy-4-nitrophenyl)-N-ethylpentan-3-amine
CID 63675914
N-ethyl-3-(5-fluoro-4-iodo-2-nitrophenyl)pentan-2-amine
CID 66101301
1-(4-chloro-2,5-difluorophenyl)-N-ethyl-2-methylbutan-1-amine
CID 105017296
3-(4-chloro-5-fluoro-2-nitroanilino)-2-methylpropanoic acid
CID 66077361
(4-chloro-5-fluoro-2-nitrophenyl)-(2-ethoxyethyl)-dimethylazanium
CID 163503674

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine?
The IUPAC name of 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine (CID 66079620) is 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine.
What is the SMILES notation for 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine?
The canonical SMILES for 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine is CCNC(CC)C(C)c1cc(F)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine?
The InChIKey is KAAXZZVENAQBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFN2O2/c1-4-12(16-5-2)8(3)9-6-11(15)10(14)7-13(9)17(18)19/h6-8,12,16H,4-5H2,1-3H3.
What are the key properties of 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine?
2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine has a molecular weight of 288.75 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-fluoro-2-nitrophenyl)-N-ethylpentan-3-amine is sourced from PubChem (CID 66079620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).