4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile

C18H16F2N2O2 — CID 133457376

IUPAC4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2cccc(OCC(F)F)c2)c1
InChIInChI=1S/C18H16F2N2O2/c1-12(23)14-5-6-15(9-21)17(8-14)22-10-13-3-2-4-16(7-13)24-11-18(19)20/h2-8,18,22H,10-11H2,1H3
InChIKeyVVSVYQIAWDEHHN-UHFFFAOYSA-N
MW330.33 g/mol
LogP4.02
Rot. Bonds7

About 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile

4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile (PubChem CID 133457376) has the molecular formula C18H16F2N2O2 and a molecular weight of 330.33 g/mol. Its IUPAC name is 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile
PubChem CID133457376
Molecular FormulaC18H16F2N2O2
Molecular Weight330.33 g/mol
Exact Mass330.12
IUPAC Name4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(NCc2cccc(OCC(F)F)c2)c1
InChIInChI=1S/C18H16F2N2O2/c1-12(23)14-5-6-15(9-21)17(8-14)22-10-13-3-2-4-16(7-13)24-11-18(19)20/h2-8,18,22H,10-11H2,1H3
InChIKeyVVSVYQIAWDEHHN-UHFFFAOYSA-N
XLogP4.02
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(2,2-difluoroethoxy)phenyl]-N-methylmethanamine
CID 60922910
4-acetyl-2-[(4-ethoxy-3-methylphenyl)methylamino]benzonitrile
CID 133457768
4-acetyl-2-[(6-propan-2-yloxy-3-pyridinyl)methylamino]benzonitrile
CID 133456279
4-chloro-2-[[3-(cyanomethoxy)phenyl]methylamino]benzonitrile
CID 43780518
(2S)-2-amino-N-[[3-(2,2-difluoroethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 119769412
4-acetyl-2-[2-(4-methoxyphenoxy)ethylamino]benzonitrile
CID 133466180
4-acetyl-2-[[2-(dimethylamino)-3-phenylpropyl]amino]benzonitrile
CID 133465960
N-[4-[(5-acetyl-2-cyanoanilino)methyl]phenyl]butanamide
CID 133456249
4-acetyl-2-[(3-fluoro-4-morpholin-4-ylphenyl)methylamino]benzonitrile
CID 133456496
1-[3-(2-ethylbutoxy)phenyl]ethanone
CID 82927221
4-acetyl-2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]benzonitrile
CID 133454895
4-acetyl-2-[2-[methyl(propan-2-yl)amino]ethylamino]benzonitrile
CID 133457332

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile?
The IUPAC name of 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile (CID 133457376) is 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile?
The canonical SMILES for 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile is CC(=O)c1ccc(C#N)c(NCc2cccc(OCC(F)F)c2)c1.
What is the InChIKey of 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile?
The InChIKey is VVSVYQIAWDEHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N2O2/c1-12(23)14-5-6-15(9-21)17(8-14)22-10-13-3-2-4-16(7-13)24-11-18(19)20/h2-8,18,22H,10-11H2,1H3.
What are the key properties of 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile?
4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile has a molecular weight of 330.33 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[[3-(2,2-difluoroethoxy)phenyl]methylamino]benzonitrile is sourced from PubChem (CID 133457376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).