2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile

C17H15F2N3O4 — CID 3441318

IUPAC2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
SMILESCOc1cc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)ccc1OC(F)F
InChIInChI=1S/C17H15F2N3O4/c1-21(14-5-4-13(22(23)24)8-12(14)9-20)10-11-3-6-15(26-17(18)19)16(7-11)25-2/h3-8,17H,10H2,1-2H3
InChIKeyPUNQDXRDXJBYMI-UHFFFAOYSA-N
MW363.32 g/mol
LogP3.71
Rot. Bonds7

About 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile

2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile (PubChem CID 3441318) has the molecular formula C17H15F2N3O4 and a molecular weight of 363.32 g/mol. Its IUPAC name is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
PubChem CID3441318
Molecular FormulaC17H15F2N3O4
Molecular Weight363.32 g/mol
Exact Mass363.10
IUPAC Name2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile
SMILESCOc1cc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)ccc1OC(F)F
InChIInChI=1S/C17H15F2N3O4/c1-21(14-5-4-13(22(23)24)8-12(14)9-20)10-11-3-6-15(26-17(18)19)16(7-11)25-2/h3-8,17H,10H2,1-2H3
InChIKeyPUNQDXRDXJBYMI-UHFFFAOYSA-N
XLogP3.71
TPSA88.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.32
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-5-nitrobenzonitrile
CID 9113305
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methyl-4-methylsulfonyl-2-nitroaniline
CID 7922950
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-2,4-dinitroaniline
CID 9182298
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-methyl-4-nitrobenzamide
CID 55612063
2-[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]-5-nitrobenzonitrile
CID 9185653
2-[(3,4-dimethoxyphenyl)methyl-methylamino]benzonitrile
CID 78913551
2-[[3-(dimethylamino)phenyl]methyl-methylamino]-5-nitrobenzonitrile
CID 133385731
2-[methyl-[(4-prop-2-enoxyphenyl)methyl]amino]-5-nitrobenzonitrile
CID 9182523
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
N-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl]-N-[(3-nitrophenyl)methyl]cyclopropanamine
CID 112842490
2-(2-cyanophenoxy)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-N-methylacetamide
CID 27781034

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile?
The IUPAC name of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile (CID 3441318) is 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile is COc1cc(CN(C)c2ccc([N+](=O)[O-])cc2C#N)ccc1OC(F)F.
What is the InChIKey of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile?
The InChIKey is PUNQDXRDXJBYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2N3O4/c1-21(14-5-4-13(22(23)24)8-12(14)9-20)10-11-3-6-15(26-17(18)19)16(7-11)25-2/h3-8,17H,10H2,1-2H3.
What are the key properties of 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile?
2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile has a molecular weight of 363.32 g/mol, XLogP of 3.71, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]-5-nitrobenzonitrile is sourced from PubChem (CID 3441318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).