ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one

C12H20F3NO — CID 145147945

IUPACethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC.CC1C=CN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO.C2H6/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13;1-2/h3,6,8H,2,4-5,7H2,1H3;1-2H3
InChIKeyHTZRIOCVMAKDEG-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.74
Rot. Bonds2

About ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one

ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one (PubChem CID 145147945) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one.

Molecular Properties

Compound Nameethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one
PubChem CID145147945
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Nameethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one
SMILESCC.CC1C=CN(C(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C10H14F3NO.C2H6/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13;1-2/h3,6,8H,2,4-5,7H2,1H3;1-2H3
InChIKeyHTZRIOCVMAKDEG-UHFFFAOYSA-N
XLogP3.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one?
The IUPAC name of ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one (CID 145147945) is ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one.
What is the SMILES notation for ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one?
The canonical SMILES for ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one is CC.CC1C=CN(C(=O)CCC(F)(F)F)CC1.
What is the InChIKey of ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one?
The InChIKey is HTZRIOCVMAKDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO.C2H6/c1-8-3-6-14(7-4-8)9(15)2-5-10(11,12)13;1-2/h3,6,8H,2,4-5,7H2,1H3;1-2H3.
What are the key properties of ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one?
ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4,4,4-trifluoro-1-(4-methyl-3,4-dihydro-2H-pyridin-1-yl)butan-1-one is sourced from PubChem (CID 145147945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).