5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile

C15H11F3N4O3 — CID 60502925

IUPAC5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)9-25-14-4-1-10(8-21-14)7-20-13-3-2-12(22(23)24)5-11(13)6-19/h1-5,8,20H,7,9H2
InChIKeyPQBHANLXUFSOLD-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.41
Rot. Bonds6

About 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile

5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile (PubChem CID 60502925) has the molecular formula C15H11F3N4O3 and a molecular weight of 352.27 g/mol. Its IUPAC name is 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
PubChem CID60502925
Molecular FormulaC15H11F3N4O3
Molecular Weight352.27 g/mol
Exact Mass352.08
IUPAC Name5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C15H11F3N4O3/c16-15(17,18)9-25-14-4-1-10(8-21-14)7-20-13-3-2-12(22(23)24)5-11(13)6-19/h1-5,8,20H,7,9H2
InChIKeyPQBHANLXUFSOLD-UHFFFAOYSA-N
XLogP3.41
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2-[(6-methoxy-3-pyridinyl)methylamino]-5-nitropyridine-3-carbonitrile
CID 60710968
5-nitro-2-(3,3,3-trifluoropropylamino)benzonitrile
CID 63226791
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
6-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]pyridine-3-carbonitrile
CID 56815275
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
CID 167809942
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
2-[(3-methyl-2-pyridinyl)methylamino]-5-nitrobenzonitrile
CID 63306358

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile?
The IUPAC name of 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile (CID 60502925) is 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile?
The InChIKey is PQBHANLXUFSOLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O3/c16-15(17,18)9-25-14-4-1-10(8-21-14)7-20-13-3-2-12(22(23)24)5-11(13)6-19/h1-5,8,20H,7,9H2.
What are the key properties of 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile?
5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile has a molecular weight of 352.27 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile is sourced from PubChem (CID 60502925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).