4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile

C12H10F2N2O2 — CID 78945954

IUPAC4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C12H10F2N2O2/c13-10-2-1-8(5-11(10)14)12(17)16-3-4-18-9(6-15)7-16/h1-2,5,9H,3-4,7H2
InChIKeyAJHSIRYIWYJADW-UHFFFAOYSA-N
MW252.22 g/mol
LogP1.33
Rot. Bonds1

About 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile

4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile (PubChem CID 78945954) has the molecular formula C12H10F2N2O2 and a molecular weight of 252.22 g/mol. Its IUPAC name is 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile.

Molecular Properties

Compound Name4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
PubChem CID78945954
Molecular FormulaC12H10F2N2O2
Molecular Weight252.22 g/mol
Exact Mass252.07
IUPAC Name4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile
SMILESN#CC1CN(C(=O)c2ccc(F)c(F)c2)CCO1
InChIInChI=1S/C12H10F2N2O2/c13-10-2-1-8(5-11(10)14)12(17)16-3-4-18-9(6-15)7-16/h1-2,5,9H,3-4,7H2
InChIKeyAJHSIRYIWYJADW-UHFFFAOYSA-N
XLogP1.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-chloro-4-fluorobenzoyl)morpholine-2-carbonitrile
CID 81435497
4-(3,4-dichlorobenzoyl)morpholine-2-carbonitrile
CID 78945567
4-(5-bromo-2-fluorobenzoyl)morpholine-2-carbonitrile
CID 78945835
4-(quinoxaline-6-carbonyl)morpholine-2-carbonitrile
CID 78945959
4-(2-aminopyridine-4-carbonyl)morpholine-2-carbonitrile
CID 79676652
4-(2,6-difluoro-3-methylbenzoyl)morpholine-2-carbonitrile
CID 82814599
4-(3,5-dimethylbenzoyl)morpholine-2-carbonitrile
CID 78945545
4-[4-(difluoromethoxy)benzoyl]morpholine-2-carbonitrile
CID 78945547
4-(2-fluoro-4-methylbenzoyl)morpholine-2-carbonitrile
CID 71977681
4-(2,4,5-trifluoro-3-hydroxybenzoyl)morpholine-2-carbonitrile
CID 79674344
4-(3H-benzimidazole-5-carbonyl)morpholine-2-carbonitrile
CID 78946024
4-(3,5-dimethoxybenzoyl)morpholine-2-carbonitrile
CID 78945956

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile?
The IUPAC name of 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile (CID 78945954) is 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile.
What is the SMILES notation for 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile?
The canonical SMILES for 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile is N#CC1CN(C(=O)c2ccc(F)c(F)c2)CCO1.
What is the InChIKey of 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile?
The InChIKey is AJHSIRYIWYJADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2/c13-10-2-1-8(5-11(10)14)12(17)16-3-4-18-9(6-15)7-16/h1-2,5,9H,3-4,7H2.
What are the key properties of 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile?
4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile has a molecular weight of 252.22 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluorobenzoyl)morpholine-2-carbonitrile is sourced from PubChem (CID 78945954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).