2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile

C14H9F2N3O3 — CID 9311738

IUPAC2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H9F2N3O3/c15-14(16)22-12-4-1-10(2-5-12)18-13-6-3-11(19(20)21)7-9(13)8-17/h1-7,14,18H
InChIKeyZTCFJPZFGCJJSU-UHFFFAOYSA-N
MW305.24 g/mol
LogP3.81
Rot. Bonds5

About 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile

2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile (PubChem CID 9311738) has the molecular formula C14H9F2N3O3 and a molecular weight of 305.24 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
PubChem CID9311738
Molecular FormulaC14H9F2N3O3
Molecular Weight305.24 g/mol
Exact Mass305.06
IUPAC Name2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C14H9F2N3O3/c15-14(16)22-12-4-1-10(2-5-12)18-13-6-3-11(19(20)21)7-9(13)8-17/h1-7,14,18H
InChIKeyZTCFJPZFGCJJSU-UHFFFAOYSA-N
XLogP3.81
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 53.81
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)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
2-[[(1S)-1-[4-(difluoromethoxy)phenyl]ethyl]amino]-5-nitrobenzonitrile
CID 25345829
5-bromo-2-[4-(difluoromethoxy)anilino]benzonitrile
CID 114890441
2-(4-bromoanilino)-5-nitrobenzonitrile
CID 17221343
ethyl 4-(2-cyano-4-nitroanilino)benzoate
CID 17221346
5-nitro-2-(2,3,4-trifluoroanilino)benzonitrile
CID 115500839
2-(4-chloro-2-fluoroanilino)-5-nitrobenzonitrile
CID 115501023
2-(3-bromo-4-methylanilino)-5-nitrobenzonitrile
CID 115501207
2-[(6-methoxy-3-pyridinyl)amino]-5-nitrobenzonitrile
CID 9282965
4-amino-3-[4-(difluoromethoxy)anilino]benzonitrile
CID 104711485
2-(2,4-dimethylanilino)-5-nitrobenzonitrile
CID 9187363
2-(5-bromo-2,4-difluoroanilino)-5-nitrobenzonitrile
CID 102853889

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile?
The IUPAC name of 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile (CID 9311738) is 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1Nc1ccc(OC(F)F)cc1.
What is the InChIKey of 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile?
The InChIKey is ZTCFJPZFGCJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F2N3O3/c15-14(16)22-12-4-1-10(2-5-12)18-13-6-3-11(19(20)21)7-9(13)8-17/h1-7,14,18H.
What are the key properties of 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile?
2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile has a molecular weight of 305.24 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)anilino]-5-nitrobenzonitrile is sourced from PubChem (CID 9311738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).