(3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone

C14H19F2NO2 — CID 131684268

IUPAC(3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESC=CCOC1CC2CC1CN2C(=O)C1CC(F)(F)C1
InChIInChI=1S/C14H19F2NO2/c1-2-3-19-12-5-11-4-9(12)8-17(11)13(18)10-6-14(15,16)7-10/h2,9-12H,1,3-8H2
InChIKeyOIKRGFNXBPZIDK-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.22
Rot. Bonds4

About (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone

(3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone (PubChem CID 131684268) has the molecular formula C14H19F2NO2 and a molecular weight of 271.31 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone
PubChem CID131684268
Molecular FormulaC14H19F2NO2
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Name(3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone
SMILESC=CCOC1CC2CC1CN2C(=O)C1CC(F)(F)C1
InChIInChI=1S/C14H19F2NO2/c1-2-3-19-12-5-11-4-9(12)8-17(11)13(18)10-6-14(15,16)7-10/h2,9-12H,1,3-8H2
InChIKeyOIKRGFNXBPZIDK-UHFFFAOYSA-N
XLogP2.22
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone (CID 131684268) is (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone is C=CCOC1CC2CC1CN2C(=O)C1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone?
The InChIKey is OIKRGFNXBPZIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO2/c1-2-3-19-12-5-11-4-9(12)8-17(11)13(18)10-6-14(15,16)7-10/h2,9-12H,1,3-8H2.
What are the key properties of (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone?
(3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone has a molecular weight of 271.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(5-prop-2-enoxy-2-azabicyclo[2.2.1]heptan-2-yl)methanone is sourced from PubChem (CID 131684268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).