1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one

C10H17F2NO2 — CID 177151062

IUPAC1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCOCC1C(F)F
InChIInChI=1S/C10H17F2NO2/c1-3-7(2)10(14)13-4-5-15-6-8(13)9(11)12/h7-9H,3-6H2,1-2H3
InChIKeyABJCEMIIKVURGS-UHFFFAOYSA-N
MW221.25 g/mol
LogP1.52
Rot. Bonds3

About 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one

1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one (PubChem CID 177151062) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one.

Molecular Properties

Compound Name1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one
PubChem CID177151062
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Name1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one
SMILESCCC(C)C(=O)N1CCOCC1C(F)F
InChIInChI=1S/C10H17F2NO2/c1-3-7(2)10(14)13-4-5-15-6-8(13)9(11)12/h7-9H,3-6H2,1-2H3
InChIKeyABJCEMIIKVURGS-UHFFFAOYSA-N
XLogP1.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one?
The IUPAC name of 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one (CID 177151062) is 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one.
What is the SMILES notation for 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one?
The canonical SMILES for 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one is CCC(C)C(=O)N1CCOCC1C(F)F.
What is the InChIKey of 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one?
The InChIKey is ABJCEMIIKVURGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-3-7(2)10(14)13-4-5-15-6-8(13)9(11)12/h7-9H,3-6H2,1-2H3.
What are the key properties of 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one?
1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one has a molecular weight of 221.25 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(difluoromethyl)morpholin-4-yl]-2-methylbutan-1-one is sourced from PubChem (CID 177151062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).