(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone

C13H14F2N2O3S — CID 103740719

IUPAC(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone
SMILESCCC1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCS1
InChIInChI=1S/C13H14F2N2O3S/c1-2-8-7-16(5-6-21-8)13(18)11-9(14)3-4-10(12(11)15)17(19)20/h3-4,8H,2,5-7H2,1H3
InChIKeySSQIWJYSSVGMNS-UHFFFAOYSA-N
MW316.33 g/mol
LogP2.84
Rot. Bonds3

About (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone

(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone (PubChem CID 103740719) has the molecular formula C13H14F2N2O3S and a molecular weight of 316.33 g/mol. Its IUPAC name is (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone.

Molecular Properties

Compound Name(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone
PubChem CID103740719
Molecular FormulaC13H14F2N2O3S
Molecular Weight316.33 g/mol
Exact Mass316.07
IUPAC Name(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone
SMILESCCC1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCS1
InChIInChI=1S/C13H14F2N2O3S/c1-2-8-7-16(5-6-21-8)13(18)11-9(14)3-4-10(12(11)15)17(19)20/h3-4,8H,2,5-7H2,1H3
InChIKeySSQIWJYSSVGMNS-UHFFFAOYSA-N
XLogP2.84
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.33
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,6-difluoro-3-nitrophenyl)-(2-ethylmorpholin-4-yl)methanone
CID 103740582
(2,6-difluoro-3-nitrophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone
CID 81469965
(2,6-difluoro-3-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 79773761
(2-ethylthiomorpholin-4-yl)-(3,4,5-trifluorophenyl)methanone
CID 115661644
(2,6-difluoro-3-nitrophenyl)-morpholin-4-ylmethanone
CID 2781778
(2-amino-6-fluoro-3-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 107122905
4-(2,6-difluoro-3-nitrobenzoyl)piperazin-2-one
CID 79772708
2,6-difluoro-3-nitrobenzamide
CID 2780101
(5-chloro-2-nitrophenyl)-(2-methylthiomorpholin-4-yl)methanone
CID 115611698
(2-ethylthiomorpholin-4-yl)-[3-fluoro-2-(methylamino)-4-pyridinyl]methanone
CID 105387603
(2-amino-6-fluoro-3-nitrophenyl)-(2,6-dimethylthiomorpholin-4-yl)methanone
CID 107123197
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473

Frequently Asked Questions

What is the IUPAC name of (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone?
The IUPAC name of (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone (CID 103740719) is (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone.
What is the SMILES notation for (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone?
The canonical SMILES for (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone is CCC1CN(C(=O)c2c(F)ccc([N+](=O)[O-])c2F)CCS1.
What is the InChIKey of (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone?
The InChIKey is SSQIWJYSSVGMNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2N2O3S/c1-2-8-7-16(5-6-21-8)13(18)11-9(14)3-4-10(12(11)15)17(19)20/h3-4,8H,2,5-7H2,1H3.
What are the key properties of (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone?
(2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone has a molecular weight of 316.33 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-difluoro-3-nitrophenyl)-(2-ethylthiomorpholin-4-yl)methanone is sourced from PubChem (CID 103740719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).