2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile

C13H16F2N4O2 — CID 86807771

IUPAC2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile
SMILESCCN(CCNc1ccc([N+](=O)[O-])cc1C#N)CC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-2-18(9-13(14)15)6-5-17-12-4-3-11(19(20)21)7-10(12)8-16/h3-4,7,13,17H,2,5-6,9H2,1H3
InChIKeyUPOQLMNBRAFZTE-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.47
Rot. Bonds8

About 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile

2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile (PubChem CID 86807771) has the molecular formula C13H16F2N4O2 and a molecular weight of 298.29 g/mol. Its IUPAC name is 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile
PubChem CID86807771
Molecular FormulaC13H16F2N4O2
Molecular Weight298.29 g/mol
Exact Mass298.12
IUPAC Name2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile
SMILESCCN(CCNc1ccc([N+](=O)[O-])cc1C#N)CC(F)F
InChIInChI=1S/C13H16F2N4O2/c1-2-18(9-13(14)15)6-5-17-12-4-3-11(19(20)21)7-10(12)8-16/h3-4,7,13,17H,2,5-6,9H2,1H3
InChIKeyUPOQLMNBRAFZTE-UHFFFAOYSA-N
XLogP2.47
TPSA82.20 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
2-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
2-(2-cyano-4-nitroanilino)-N,N-diethylacetamide
CID 47419478
4-[2-(diethylamino)ethylamino]-3-nitrobenzonitrile
CID 39771853
2-[[(2S)-2-(diethylamino)-4-methylpentyl]amino]-5-nitrobenzonitrile
CID 31658265
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
N'-ethyl-N'-[2-(4-nitroanilino)ethyl]-N-(4-nitrophenyl)ethane-1,2-diamine
CID 58794849
4-[2-[ethyl(propyl)amino]ethylamino]-3-nitrobenzonitrile
CID 103721000
2-[[(2R)-2-(dimethylamino)-3-ethylpentyl]amino]-5-nitrobenzonitrile
CID 25490406

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile (CID 86807771) is 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile is CCN(CCNc1ccc([N+](=O)[O-])cc1C#N)CC(F)F.
What is the InChIKey of 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile?
The InChIKey is UPOQLMNBRAFZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O2/c1-2-18(9-13(14)15)6-5-17-12-4-3-11(19(20)21)7-10(12)8-16/h3-4,7,13,17H,2,5-6,9H2,1H3.
What are the key properties of 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile?
2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile has a molecular weight of 298.29 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2,2-difluoroethyl(ethyl)amino]ethylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 86807771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).