5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile

C18H17F2N3O — CID 58625396

IUPAC5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile
SMILESCN(C)Cc1cc(C=C(F)F)c(C#N)cc1Oc1ccccc1N
InChIInChI=1S/C18H17F2N3O/c1-23(2)11-14-7-12(9-18(19)20)13(10-21)8-17(14)24-16-6-4-3-5-15(16)22/h3-9H,11,22H2,1-2H3
InChIKeyVDQRJJFQNUARGV-UHFFFAOYSA-N
MW329.35 g/mol
LogP4.23
Rot. Bonds5

About 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile

5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile (PubChem CID 58625396) has the molecular formula C18H17F2N3O and a molecular weight of 329.35 g/mol. Its IUPAC name is 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile.

Molecular Properties

Compound Name5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile
PubChem CID58625396
Molecular FormulaC18H17F2N3O
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile
SMILESCN(C)Cc1cc(C=C(F)F)c(C#N)cc1Oc1ccccc1N
InChIInChI=1S/C18H17F2N3O/c1-23(2)11-14-7-12(9-18(19)20)13(10-21)8-17(14)24-16-6-4-3-5-15(16)22/h3-9H,11,22H2,1-2H3
InChIKeyVDQRJJFQNUARGV-UHFFFAOYSA-N
XLogP4.23
TPSA62.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminophenoxy)-5-chlorobenzene-1,2-dicarbonitrile
CID 12978921
5-bromo-2-[2-[(dimethylamino)methyl]phenoxy]aniline
CID 11301666
1-[2-[5-(2,2-difluoroethenyl)-4-isocyano-2-nitrophenoxy]phenyl]-N,N-dimethylmethanamine
CID 58625468
5-(2-aminophenyl)sulfanyl-4-[(dimethylamino)methyl]-2-(18F)fluoro(18F)benzonitrile
CID 58632315
4-bromo-2-[2-[(dimethylamino)methyl]phenoxy]aniline
CID 58625415
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[2-[(dimethylamino)methyl]phenoxy]-5-(2,2,3,3,3-pentafluoropropyl)aniline
CID 58625403
5-[[(2-aminophenyl)methyl-methylamino]methyl]-2-methoxybenzonitrile
CID 65339662
2-(2-amino-5-methylphenoxy)benzonitrile
CID 43363961
1-[3-(2-aminophenoxy)phenyl]ethanone
CID 154186967
5-amino-2-(2-ethylphenoxy)benzonitrile
CID 61295805
2-[2-[2-(2-aminophenoxy)phenoxy]phenoxy]aniline
CID 22338600

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile?
The IUPAC name of 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile (CID 58625396) is 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile.
What is the SMILES notation for 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile?
The canonical SMILES for 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile is CN(C)Cc1cc(C=C(F)F)c(C#N)cc1Oc1ccccc1N.
What is the InChIKey of 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile?
The InChIKey is VDQRJJFQNUARGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O/c1-23(2)11-14-7-12(9-18(19)20)13(10-21)8-17(14)24-16-6-4-3-5-15(16)22/h3-9H,11,22H2,1-2H3.
What are the key properties of 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile?
5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile has a molecular weight of 329.35 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminophenoxy)-2-(2,2-difluoroethenyl)-4-[(dimethylamino)methyl]benzonitrile is sourced from PubChem (CID 58625396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).