1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine

C18H15F2N3O3 — CID 58625468

IUPAC1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1cc([N+](=O)[O-])c(Oc2ccccc2CN(C)C)cc1C=C(F)F
InChIInChI=1S/C18H15F2N3O3/c1-21-14-10-15(23(24)25)17(8-13(14)9-18(19)20)26-16-7-5-4-6-12(16)11-22(2)3/h4-10H,11H2,2-3H3
InChIKeyYHJAGMCLZMWFOM-UHFFFAOYSA-N
MW359.33 g/mol
LogP5.24
Rot. Bonds6

About 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine

1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine (PubChem CID 58625468) has the molecular formula C18H15F2N3O3 and a molecular weight of 359.33 g/mol. Its IUPAC name is 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine
PubChem CID58625468
Molecular FormulaC18H15F2N3O3
Molecular Weight359.33 g/mol
Exact Mass359.11
IUPAC Name1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine
SMILES[C-]#[N+]c1cc([N+](=O)[O-])c(Oc2ccccc2CN(C)C)cc1C=C(F)F
InChIInChI=1S/C18H15F2N3O3/c1-21-14-10-15(23(24)25)17(8-13(14)9-18(19)20)26-16-7-5-4-6-12(16)11-22(2)3/h4-10H,11H2,2-3H3
InChIKeyYHJAGMCLZMWFOM-UHFFFAOYSA-N
XLogP5.24
TPSA59.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.33
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', '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

N,N-dimethyl-1-[2-(3-nitrophenoxy)phenyl]methanamine
CID 132578102
5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile
CID 58625396
[2-(4-methyl-2-nitrophenoxy)phenyl]methanol
CID 61311271
1-(2-nitrophenoxy)-2-propylbenzene
CID 38113680
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
CID 63653967
1-[4-(2-ethylphenoxy)-3-nitrophenyl]ethanone
CID 9282374
1-[2-(4-(18F)fluoro-2-nitrophenyl)sulfanylphenyl]-N,N-dimethylmethanamine
CID 146169783
[2-(5-chloro-2-nitrophenoxy)phenyl]methanol
CID 62304673
[2-(5-methyl-2-nitrophenoxy)phenyl]methanamine
CID 54915748
N-[(2-ethoxyphenyl)methyl]-3-(4-fluoro-2-nitrophenyl)-N-methylprop-2-enamide
CID 103599139
3-[2-(hydroxymethyl)phenoxy]-4-nitrobenzamide
CID 107713461

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine (CID 58625468) is 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine is [C-]#[N+]c1cc([N+](=O)[O-])c(Oc2ccccc2CN(C)C)cc1C=C(F)F.
What is the InChIKey of 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine?
The InChIKey is YHJAGMCLZMWFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2N3O3/c1-21-14-10-15(23(24)25)17(8-13(14)9-18(19)20)26-16-7-5-4-6-12(16)11-22(2)3/h4-10H,11H2,2-3H3.
What are the key properties of 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine?
1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine has a molecular weight of 359.33 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 58625468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).