(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile

C12H9ClF2N2O2 — CID 125131193

IUPAC(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile
SMILESN#C[C@H]1COCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H9ClF2N2O2/c13-9-4-11(15)10(14)3-8(9)12(18)17-1-2-19-6-7(17)5-16/h3-4,7H,1-2,6H2/t7-/m0/s1
InChIKeyUUSJKHVKKGZKSW-ZETCQYMHSA-N
MW286.67 g/mol
LogP1.98
Rot. Bonds1

About (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile

(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile (PubChem CID 125131193) has the molecular formula C12H9ClF2N2O2 and a molecular weight of 286.67 g/mol. Its IUPAC name is (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile
PubChem CID125131193
Molecular FormulaC12H9ClF2N2O2
Molecular Weight286.67 g/mol
Exact Mass286.03
IUPAC Name(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile
SMILESN#C[C@H]1COCCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C12H9ClF2N2O2/c13-9-4-11(15)10(14)3-8(9)12(18)17-1-2-19-6-7(17)5-16/h3-4,7H,1-2,6H2/t7-/m0/s1
InChIKeyUUSJKHVKKGZKSW-ZETCQYMHSA-N
XLogP1.98
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.67
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile?
The IUPAC name of (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile (CID 125131193) is (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile.
What is the SMILES notation for (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile?
The canonical SMILES for (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile is N#C[C@H]1COCCN1C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile?
The InChIKey is UUSJKHVKKGZKSW-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H9ClF2N2O2/c13-9-4-11(15)10(14)3-8(9)12(18)17-1-2-19-6-7(17)5-16/h3-4,7H,1-2,6H2/t7-/m0/s1.
What are the key properties of (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile?
(3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile has a molecular weight of 286.67 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloro-4,5-difluorobenzoyl)morpholine-3-carbonitrile is sourced from PubChem (CID 125131193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).