5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile

C10H8F3N3O2 — CID 63226791

IUPAC5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCC(F)(F)F
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)3-4-15-9-2-1-8(16(17)18)5-7(9)6-14/h1-2,5,15H,3-4H2
InChIKeyJKLFXYPCSUKXGY-UHFFFAOYSA-N
MW259.19 g/mol
LogP2.83
Rot. Bonds4

About 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile

5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile (PubChem CID 63226791) has the molecular formula C10H8F3N3O2 and a molecular weight of 259.19 g/mol. Its IUPAC name is 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile.

Molecular Properties

Compound Name5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
PubChem CID63226791
Molecular FormulaC10H8F3N3O2
Molecular Weight259.19 g/mol
Exact Mass259.06
IUPAC Name5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCC(F)(F)F
InChIInChI=1S/C10H8F3N3O2/c11-10(12,13)3-4-15-9-2-1-8(16(17)18)5-7(9)6-14/h1-2,5,15H,3-4H2
InChIKeyJKLFXYPCSUKXGY-UHFFFAOYSA-N
XLogP2.83
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.19
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(3,3-dimethylbutylamino)-5-nitrobenzonitrile
CID 47184868
4-nitro-2-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)aniline
CID 63227270
2-[2-(tert-butylamino)ethylamino]-5-nitrobenzonitrile
CID 103642461
2-methyl-5-nitro-N-(3,3,3-trifluoropropyl)aniline
CID 63227359
2-[2-(ethylamino)ethylamino]-5-nitrobenzonitrile
CID 62663550
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
5-nitro-2-[(5-nitrofuran-2-yl)methylamino]benzonitrile
CID 43790290
2-(2-cyano-4-nitroanilino)ethanesulfonamide
CID 43552415
5-nitro-2-(3-trimethylsilylpropylamino)benzonitrile
CID 100670079
2-(2-ethylsulfinylethylamino)-5-nitrobenzonitrile
CID 113236157
tert-butyl N-[2-(2-cyano-4-nitroanilino)ethyl]carbamate
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5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile?
The IUPAC name of 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile (CID 63226791) is 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile.
What is the SMILES notation for 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile?
The canonical SMILES for 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCC(F)(F)F.
What is the InChIKey of 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile?
The InChIKey is JKLFXYPCSUKXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N3O2/c11-10(12,13)3-4-15-9-2-1-8(16(17)18)5-7(9)6-14/h1-2,5,15H,3-4H2.
What are the key properties of 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile?
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile has a molecular weight of 259.19 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile is sourced from PubChem (CID 63226791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).