(3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone

C15H19F2NO — CID 144885707

IUPAC(3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone
SMILESC=C(C)CC1C=CC(C(=O)N2CCC(F)(F)C2)=CC1
InChIInChI=1S/C15H19F2NO/c1-11(2)9-12-3-5-13(6-4-12)14(19)18-8-7-15(16,17)10-18/h3,5-6,12H,1,4,7-10H2,2H3
InChIKeyOZOJHYSPGPICFU-UHFFFAOYSA-N
MW267.32 g/mol
LogP3.32
Rot. Bonds3

About (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone (PubChem CID 144885707) has the molecular formula C15H19F2NO and a molecular weight of 267.32 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone
PubChem CID144885707
Molecular FormulaC15H19F2NO
Molecular Weight267.32 g/mol
Exact Mass267.14
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone
SMILESC=C(C)CC1C=CC(C(=O)N2CCC(F)(F)C2)=CC1
InChIInChI=1S/C15H19F2NO/c1-11(2)9-12-3-5-13(6-4-12)14(19)18-8-7-15(16,17)10-18/h3,5-6,12H,1,4,7-10H2,2H3
InChIKeyOZOJHYSPGPICFU-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone (CID 144885707) is (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone is C=C(C)CC1C=CC(C(=O)N2CCC(F)(F)C2)=CC1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone?
The InChIKey is OZOJHYSPGPICFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO/c1-11(2)9-12-3-5-13(6-4-12)14(19)18-8-7-15(16,17)10-18/h3,5-6,12H,1,4,7-10H2,2H3.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone has a molecular weight of 267.32 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[4-(2-methylprop-2-enyl)cyclohexa-1,5-dien-1-yl]methanone is sourced from PubChem (CID 144885707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).