3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

C14H19F3N2O — CID 58374265

IUPAC3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)NC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H19F3N2O/c1-9(2)19-13(3,4)12(20)7-11-6-5-10(8-18-11)14(15,16)17/h5-6,8-9,19H,7H2,1-4H3
InChIKeyCINFFEHSJXPTKD-UHFFFAOYSA-N
MW288.31 g/mol
LogP2.99
Rot. Bonds5

About 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one

3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (PubChem CID 58374265) has the molecular formula C14H19F3N2O and a molecular weight of 288.31 g/mol. Its IUPAC name is 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.

Molecular Properties

Compound Name3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
PubChem CID58374265
Molecular FormulaC14H19F3N2O
Molecular Weight288.31 g/mol
Exact Mass288.14
IUPAC Name3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
SMILESCC(C)NC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cn1
InChIInChI=1S/C14H19F3N2O/c1-9(2)19-13(3,4)12(20)7-11-6-5-10(8-18-11)14(15,16)17/h5-6,8-9,19H,7H2,1-4H3
InChIKeyCINFFEHSJXPTKD-UHFFFAOYSA-N
XLogP2.99
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(cyclohexylamino)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58374277
3-(cyclobutylmethylsulfanyl)-3-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287549
4-methyl-3-[4-(trifluoromethyl)phenyl]sulfonyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentan-2-one
CID 58198591
2-methyl-N-(oxan-4-yl)-3-oxo-4-[5-(trifluoromethyl)-2-pyridinyl]butane-2-sulfonamide
CID 59634334
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
3-methyl-3-(3-phenylpropylsulfanyl)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 58287622
N-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]acetamide
CID 154512497
2-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]propan-1-one
CID 105076540
N-ethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]methylsulfonyl]propanamide
CID 167780681
1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-ol
CID 63201095
1-[(2S)-piperidin-2-yl]-2-[5-(trifluoromethyl)-2-pyridinyl]ethanone
CID 58563887
1-N-tert-butyl-2-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]propane-1,2-diamine
CID 114908428

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The IUPAC name of 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one (CID 58374265) is 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one.
What is the SMILES notation for 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The canonical SMILES for 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is CC(C)NC(C)(C)C(=O)Cc1ccc(C(F)(F)F)cn1.
What is the InChIKey of 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
The InChIKey is CINFFEHSJXPTKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3N2O/c1-9(2)19-13(3,4)12(20)7-11-6-5-10(8-18-11)14(15,16)17/h5-6,8-9,19H,7H2,1-4H3.
What are the key properties of 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one?
3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one has a molecular weight of 288.31 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(propan-2-ylamino)-1-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one is sourced from PubChem (CID 58374265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).