2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one

C13H21F2NO2 — CID 168720304

IUPAC2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one
SMILESC=C(CC(C)C)CC(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C13H21F2NO2/c1-10(2)8-11(3)9-13(14,15)12(17)16-4-6-18-7-5-16/h10H,3-9H2,1-2H3
InChIKeyDALJQSSFWIHMJU-UHFFFAOYSA-N
MW261.31 g/mol
LogP2.47
Rot. Bonds5

About 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one

2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one (PubChem CID 168720304) has the molecular formula C13H21F2NO2 and a molecular weight of 261.31 g/mol. Its IUPAC name is 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one.

Molecular Properties

Compound Name2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one
PubChem CID168720304
Molecular FormulaC13H21F2NO2
Molecular Weight261.31 g/mol
Exact Mass261.15
IUPAC Name2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one
SMILESC=C(CC(C)C)CC(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C13H21F2NO2/c1-10(2)8-11(3)9-13(14,15)12(17)16-4-6-18-7-5-16/h10H,3-9H2,1-2H3
InChIKeyDALJQSSFWIHMJU-UHFFFAOYSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(4,4-Difluoro-5-morpholino-5-oxopent-1-en-2-yl)-2-methylcyclohexan-1-one
CID 168720259
2,2-Difluoro-5-methyl-4-methylene-1-morpholinohexan-1-one
CID 168720300
5-Ethyl-2,2-difluoro-4-methylene-1-morpholinoheptan-1-one
CID 168720301
2,2-Difluoro-4-methylene-1-morpholinoheptan-1-one
CID 168720303
2,2-Difluoro-6,6-dimethyl-4-methylene-1-morpholinoheptan-1-one
CID 168720305
2,2-Difluoro-4-methyl-1-morpholinopent-4-en-1-one
CID 168720309
3-(Cyclohex-1-en-1-yl)-2,2-difluoro-1-morpholinopropan-1-one
CID 168720314
(E)-2,2-difluoro-1-morpholino-3-propylhept-4-en-1-one
CID 168720242
(R)-2,2-difluoro-4-(4-methylcyclohex-3-en-1-yl)-1-morpholinopent-4-en-1-one
CID 168720250
6-(1,1-Difluoro-2-morpholino-2-oxoethyl)-3,7-dimethyloct-7-en-1-yl acetate
CID 168720262
(E)-4-ethyl-2,2-difluoro-1-morpholinohex-4-en-1-one
CID 168720313
2,2-Difluoro-3,4-dimethyl-1-morpholinopent-4-en-1-one
CID 168720316

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one?
The IUPAC name of 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one (CID 168720304) is 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one.
What is the SMILES notation for 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one?
The canonical SMILES for 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one is C=C(CC(C)C)CC(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one?
The InChIKey is DALJQSSFWIHMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO2/c1-10(2)8-11(3)9-13(14,15)12(17)16-4-6-18-7-5-16/h10H,3-9H2,1-2H3.
What are the key properties of 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one?
2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one has a molecular weight of 261.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-methyl-4-methylidene-1-morpholin-4-ylheptan-1-one is sourced from PubChem (CID 168720304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).