2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile

C15H11F2N3O3 — CID 39772483

IUPAC2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F2N3O3/c16-15(17)23-13-4-1-10(2-5-13)9-19-14-6-3-12(20(21)22)7-11(14)8-18/h1-7,15,19H,9H2
InChIKeyPFKQBCPUWKVYGP-UHFFFAOYSA-N
MW319.27 g/mol
LogP3.68
Rot. Bonds6

About 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile

2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile (PubChem CID 39772483) has the molecular formula C15H11F2N3O3 and a molecular weight of 319.27 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
PubChem CID39772483
Molecular FormulaC15H11F2N3O3
Molecular Weight319.27 g/mol
Exact Mass319.08
IUPAC Name2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H11F2N3O3/c16-15(17)23-13-4-1-10(2-5-13)9-19-14-6-3-12(20(21)22)7-11(14)8-18/h1-7,15,19H,9H2
InChIKeyPFKQBCPUWKVYGP-UHFFFAOYSA-N
XLogP3.68
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.27
LogP ≤ 53.68
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-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
CID 9311738
5-nitro-2-[[4-(2,2,2-trifluoroethoxy)phenyl]methylamino]benzonitrile
CID 24623955
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
2-[(3,4-dichlorophenyl)methylamino]-5-nitrobenzonitrile
CID 43742415
2-(difluoromethoxy)-N-[[4-(difluoromethyl)phenyl]methyl]-4-nitroaniline
CID 133474708
2-[(3-chloro-5-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 114452573
2-[(3-chloro-4-fluorophenyl)methylamino]-5-nitrobenzonitrile
CID 62531728
2-[(3-bromophenyl)methylamino]-5-nitrobenzonitrile
CID 24903082
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 29350993
2-[[4-(1H-imidazol-2-yl)phenyl]methylamino]-5-nitrobenzonitrile
CID 167809942
5-nitro-2-[(4-pyridin-3-ylphenyl)methylamino]benzonitrile
CID 133332770
5-nitro-2-[[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]methylamino]benzonitrile
CID 60502925

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile (CID 39772483) is 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile?
The InChIKey is PFKQBCPUWKVYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F2N3O3/c16-15(17)23-13-4-1-10(2-5-13)9-19-14-6-3-12(20(21)22)7-11(14)8-18/h1-7,15,19H,9H2.
What are the key properties of 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile?
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile has a molecular weight of 319.27 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 39772483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).