(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone

C13H18F3NO — CID 176829813

IUPAC(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
SMILESCC(C)C1=CCN(C(=O)C2CC2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO/c1-8(2)9-3-5-17(6-4-9)12(18)10-7-11(10)13(14,15)16/h3,8,10-11H,4-7H2,1-2H3
InChIKeyCFFAWBBGLOEJDY-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.00
Rot. Bonds2

About (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone

(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 176829813) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Name(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
PubChem CID176829813
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone
SMILESCC(C)C1=CCN(C(=O)C2CC2C(F)(F)F)CC1
InChIInChI=1S/C13H18F3NO/c1-8(2)9-3-5-17(6-4-9)12(18)10-7-11(10)13(14,15)16/h3,8,10-11H,4-7H2,1-2H3
InChIKeyCFFAWBBGLOEJDY-UHFFFAOYSA-N
XLogP3.00
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.00
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 (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone (CID 176829813) is (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone is CC(C)C1=CCN(C(=O)C2CC2C(F)(F)F)CC1.
What is the InChIKey of (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is CFFAWBBGLOEJDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-8(2)9-3-5-17(6-4-9)12(18)10-7-11(10)13(14,15)16/h3,8,10-11H,4-7H2,1-2H3.
What are the key properties of (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone?
(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 261.29 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)-[2-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 176829813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).