5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile

C16H12F3N3O3 — CID 24623955

IUPAC5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)10-25-14-4-1-11(2-5-14)9-21-15-6-3-13(22(23)24)7-12(15)8-20/h1-7,21H,9-10H2
InChIKeyNEHLFXLABLVVMW-UHFFFAOYSA-N
MW351.28 g/mol
LogP4.02
Rot. Bonds6

About 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile

5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile (PubChem CID 24623955) has the molecular formula C16H12F3N3O3 and a molecular weight of 351.28 g/mol. Its IUPAC name is 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
PubChem CID24623955
Molecular FormulaC16H12F3N3O3
Molecular Weight351.28 g/mol
Exact Mass351.08
IUPAC Name5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C16H12F3N3O3/c17-16(18,19)10-25-14-4-1-11(2-5-14)9-21-15-6-3-13(22(23)24)7-12(15)8-20/h1-7,21H,9-10H2
InChIKeyNEHLFXLABLVVMW-UHFFFAOYSA-N
XLogP4.02
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.28
LogP ≤ 54.02
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

5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
CID 167809942
3-cyano-4-[[3-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzenesulfonamide
CID 133316872
2-[(4-cyanophenyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60964527
5-fluoro-2-[(3-fluoro-5-nitrophenyl)methylamino]benzonitrile
CID 115980553
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
2-nitro-5-(2,2,2-trifluoroethoxy)benzonitrile
CID 115501376

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile (CID 24623955) is 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is NEHLFXLABLVVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N3O3/c17-16(18,19)10-25-14-4-1-11(2-5-14)9-21-15-6-3-13(22(23)24)7-12(15)8-20/h1-7,21H,9-10H2.
What are the key properties of 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile?
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile has a molecular weight of 351.28 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 24623955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).