1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

C23H38F2N2O2 — CID 176981793

IUPAC1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(C)(F)C1.C=CC(=O)N1CCC(F)(C(C)C)CC1
InChIInChI=1S/C12H20FNO.C11H18FNO/c1-5-11(15)14-7-6-10(9(2)3)12(4,13)8-14;1-4-10(14)13-7-5-11(12,6-8-13)9(2)3/h5,9-10H,1,6-8H2,2-4H3;4,9H,1,5-8H2,2-3H3
InChIKeyQOWXHYKLXSHJPN-UHFFFAOYSA-N
MW412.57 g/mol
LogP4.56
Rot. Bonds4

About 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one

1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (PubChem CID 176981793) has the molecular formula C23H38F2N2O2 and a molecular weight of 412.57 g/mol. Its IUPAC name is 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
PubChem CID176981793
Molecular FormulaC23H38F2N2O2
Molecular Weight412.57 g/mol
Exact Mass412.29
IUPAC Name1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one
SMILESC=CC(=O)N1CCC(C(C)C)C(C)(F)C1.C=CC(=O)N1CCC(F)(C(C)C)CC1
InChIInChI=1S/C12H20FNO.C11H18FNO/c1-5-11(15)14-7-6-10(9(2)3)12(4,13)8-14;1-4-10(14)13-7-5-11(12,6-8-13)9(2)3/h5,9-10H,1,6-8H2,2-4H3;4,9H,1,5-8H2,2-3H3
InChIKeyQOWXHYKLXSHJPN-UHFFFAOYSA-N
XLogP4.56
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.57
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The IUPAC name of 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one (CID 176981793) is 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is C=CC(=O)N1CCC(C(C)C)C(C)(F)C1.C=CC(=O)N1CCC(F)(C(C)C)CC1.
What is the InChIKey of 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
The InChIKey is QOWXHYKLXSHJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO.C11H18FNO/c1-5-11(15)14-7-6-10(9(2)3)12(4,13)8-14;1-4-10(14)13-7-5-11(12,6-8-13)9(2)3/h5,9-10H,1,6-8H2,2-4H3;4,9H,1,5-8H2,2-3H3.
What are the key properties of 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one?
1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one has a molecular weight of 412.57 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-3-methyl-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one;1-(4-fluoro-4-propan-2-ylpiperidin-1-yl)prop-2-en-1-one is sourced from PubChem (CID 176981793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).