1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one

C12H19F2NO — CID 129181356

IUPAC1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)C1=CN(C(C)(C)C)CCC1
InChIInChI=1S/C12H19F2NO/c1-11(2,3)15-7-5-6-9(8-15)10(16)12(4,13)14/h8H,5-7H2,1-4H3
InChIKeyGTCDMNGBOIXXQU-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.99
Rot. Bonds2

About 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one

1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one (PubChem CID 129181356) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one.

Molecular Properties

Compound Name1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one
PubChem CID129181356
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one
SMILESCC(F)(F)C(=O)C1=CN(C(C)(C)C)CCC1
InChIInChI=1S/C12H19F2NO/c1-11(2,3)15-7-5-6-9(8-15)10(16)12(4,13)14/h8H,5-7H2,1-4H3
InChIKeyGTCDMNGBOIXXQU-UHFFFAOYSA-N
XLogP2.99
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one?
The IUPAC name of 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one (CID 129181356) is 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one.
What is the SMILES notation for 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one?
The canonical SMILES for 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one is CC(F)(F)C(=O)C1=CN(C(C)(C)C)CCC1.
What is the InChIKey of 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one?
The InChIKey is GTCDMNGBOIXXQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-11(2,3)15-7-5-6-9(8-15)10(16)12(4,13)14/h8H,5-7H2,1-4H3.
What are the key properties of 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one?
1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tert-butyl-3,4-dihydro-2H-pyridin-5-yl)-2,2-difluoropropan-1-one is sourced from PubChem (CID 129181356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).