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

C13H20F3NO — CID 177162613

IUPACethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCC.CC1=CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H14F3NO.C2H6/c1-8-2-6-15(7-3-8)9(16)10(4-5-10)11(12,13)14;1-2/h2H,3-7H2,1H3;1-2H3
InChIKeySDCUSEBGZNESGG-UHFFFAOYSA-N
MW263.30 g/mol
LogP3.53
Rot. Bonds1

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

ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone (PubChem CID 177162613) has the molecular formula C13H20F3NO and a molecular weight of 263.30 g/mol. Its IUPAC name is ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone.

Molecular Properties

Compound Nameethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
PubChem CID177162613
Molecular FormulaC13H20F3NO
Molecular Weight263.30 g/mol
Exact Mass263.15
IUPAC Nameethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
SMILESCC.CC1=CCN(C(=O)C2(C(F)(F)F)CC2)CC1
InChIInChI=1S/C11H14F3NO.C2H6/c1-8-2-6-15(7-3-8)9(16)10(4-5-10)11(12,13)14;1-2/h2H,3-7H2,1H3;1-2H3
InChIKeySDCUSEBGZNESGG-UHFFFAOYSA-N
XLogP3.53
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772182
2,2,2-trifluoro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316942
2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 115768355
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4,4-trifluorobutan-1-one
CID 121450225
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-3,3,3-trifluoropropan-1-one
CID 121450240
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
4,4,4-trifluoro-1-(4-propan-2-yl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 134370426
1-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)-4,4-difluoropentan-1-one
CID 134370450
ethane;3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 144802145
ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 144802294
ethane;2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 155723155

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone?
The IUPAC name of ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone (CID 177162613) is ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone.
What is the SMILES notation for ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone?
The canonical SMILES for ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone is CC.CC1=CCN(C(=O)C2(C(F)(F)F)CC2)CC1.
What is the InChIKey of ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone?
The InChIKey is SDCUSEBGZNESGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO.C2H6/c1-8-2-6-15(7-3-8)9(16)10(4-5-10)11(12,13)14;1-2/h2H,3-7H2,1H3;1-2H3.
What are the key properties of ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone?
ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone has a molecular weight of 263.30 g/mol, XLogP of 3.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone is sourced from PubChem (CID 177162613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).