1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one

C11H21F2NO — CID 164982464

IUPAC1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one
SMILESCC(C)CC(=O)CN(C)C(F)(F)C(C)C
InChIInChI=1S/C11H21F2NO/c1-8(2)6-10(15)7-14(5)11(12,13)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyZHECKBDNATWIPQ-UHFFFAOYSA-N
MW221.29 g/mol
LogP2.78
Rot. Bonds6

About 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one

1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one (PubChem CID 164982464) has the molecular formula C11H21F2NO and a molecular weight of 221.29 g/mol. Its IUPAC name is 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one
PubChem CID164982464
Molecular FormulaC11H21F2NO
Molecular Weight221.29 g/mol
Exact Mass221.16
IUPAC Name1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one
SMILESCC(C)CC(=O)CN(C)C(F)(F)C(C)C
InChIInChI=1S/C11H21F2NO/c1-8(2)6-10(15)7-14(5)11(12,13)9(3)4/h8-9H,6-7H2,1-5H3
InChIKeyZHECKBDNATWIPQ-UHFFFAOYSA-N
XLogP2.78
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.29
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one?
The IUPAC name of 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one (CID 164982464) is 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one.
What is the SMILES notation for 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one?
The canonical SMILES for 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one is CC(C)CC(=O)CN(C)C(F)(F)C(C)C.
What is the InChIKey of 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one?
The InChIKey is ZHECKBDNATWIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2NO/c1-8(2)6-10(15)7-14(5)11(12,13)9(3)4/h8-9H,6-7H2,1-5H3.
What are the key properties of 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one?
1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one has a molecular weight of 221.29 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-difluoro-2-methylpropyl)-methylamino]-4-methylpentan-2-one is sourced from PubChem (CID 164982464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).