4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile

C19H16F2N2O2 — CID 133457479

IUPAC4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCOC(c3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C19H16F2N2O2/c1-12(24)13-2-3-15(10-22)18(9-13)23-6-7-25-19(11-23)14-4-5-16(20)17(21)8-14/h2-5,8-9,19H,6-7,11H2,1H3
InChIKeyURLQOXOMDPZALT-UHFFFAOYSA-N
MW342.35 g/mol
LogP3.62
Rot. Bonds3

About 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile

4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile (PubChem CID 133457479) has the molecular formula C19H16F2N2O2 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile
PubChem CID133457479
Molecular FormulaC19H16F2N2O2
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile
SMILESCC(=O)c1ccc(C#N)c(N2CCOC(c3ccc(F)c(F)c3)C2)c1
InChIInChI=1S/C19H16F2N2O2/c1-12(24)13-2-3-15(10-22)18(9-13)23-6-7-25-19(11-23)14-4-5-16(20)17(21)8-14/h2-5,8-9,19H,6-7,11H2,1H3
InChIKeyURLQOXOMDPZALT-UHFFFAOYSA-N
XLogP3.62
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2S)-2-(3,4-difluorophenyl)morpholin-4-yl]-6-fluorophenyl]ethanone
CID 95175510
4-acetyl-2-[2-(4-tert-butyl-1,3-thiazol-2-yl)morpholin-4-yl]benzonitrile
CID 133457235
4-acetyl-2-[4-(3,4-difluorobenzoyl)piperazin-1-yl]benzonitrile
CID 133455928
4-acetyl-2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]benzonitrile
CID 133443381
1-(5-acetyl-2-cyanophenyl)pyrrolidine-3-carboxamide
CID 133443287
4-acetyl-3-[2-(3-bromophenyl)morpholin-4-yl]benzonitrile
CID 133457155
3-[(2S)-2-(4-bromophenyl)morpholin-4-yl]-4-cyanobenzenesulfonamide
CID 100675315
4-acetyl-2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)benzonitrile
CID 133442890
3-[2-(3,4-difluorophenyl)morpholin-4-yl]-2-methyl-3-oxopropanoic acid
CID 122065502
4-acetyl-2-[3-(methoxymethyl)piperidin-1-yl]benzonitrile
CID 133454801
4-[(2R)-2-(3,4-difluorophenyl)morpholin-4-yl]-N-ethylpyridine-2-carboxamide
CID 97028949
2-amino-1-[2-(3,4-difluorophenyl)morpholin-4-yl]ethanone;hydrochloride
CID 119315578

Frequently Asked Questions

What is the IUPAC name of 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile?
The IUPAC name of 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile (CID 133457479) is 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile.
What is the SMILES notation for 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile?
The canonical SMILES for 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile is CC(=O)c1ccc(C#N)c(N2CCOC(c3ccc(F)c(F)c3)C2)c1.
What is the InChIKey of 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile?
The InChIKey is URLQOXOMDPZALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N2O2/c1-12(24)13-2-3-15(10-22)18(9-13)23-6-7-25-19(11-23)14-4-5-16(20)17(21)8-14/h2-5,8-9,19H,6-7,11H2,1H3.
What are the key properties of 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile?
4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile has a molecular weight of 342.35 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-2-[2-(3,4-difluorophenyl)morpholin-4-yl]benzonitrile is sourced from PubChem (CID 133457479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).