1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one

C12H19F2NO — CID 176982046

IUPAC1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)CC1C(F)F
InChIInChI=1S/C12H19F2NO/c1-4-11(16)15-6-5-9(8(2)3)7-10(15)12(13)14/h4,8-10,12H,1,5-7H2,2-3H3
InChIKeyPONNLGGCBFZJMW-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.70
Rot. Bonds3

About 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one

1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 176982046) has the molecular formula C12H19F2NO and a molecular weight of 231.29 g/mol. Its IUPAC name is 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
PubChem CID176982046
Molecular FormulaC12H19F2NO
Molecular Weight231.29 g/mol
Exact Mass231.14
IUPAC Name1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)CC1C(F)F
InChIInChI=1S/C12H19F2NO/c1-4-11(16)15-6-5-9(8(2)3)7-10(15)12(13)14/h4,8-10,12H,1,5-7H2,2-3H3
InChIKeyPONNLGGCBFZJMW-UHFFFAOYSA-N
XLogP2.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one (CID 176982046) is 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(C(C)C)CC1C(F)F.
What is the InChIKey of 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is PONNLGGCBFZJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2NO/c1-4-11(16)15-6-5-9(8(2)3)7-10(15)12(13)14/h4,8-10,12H,1,5-7H2,2-3H3.
What are the key properties of 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one?
1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 231.29 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethyl)-4-propan-2-ylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 176982046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).