2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone

C11H11F4N3O — CID 157122058

IUPAC2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone
SMILESCC(F)(c1ncccn1)C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H11F4N3O/c1-10(12,8-16-3-2-4-17-8)7-5-18(6-7)9(19)11(13,14)15/h2-4,7H,5-6H2,1H3
InChIKeyKHWBPUJNNDDPLU-UHFFFAOYSA-N
MW277.22 g/mol
LogP1.68
Rot. Bonds2

About 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone

2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone (PubChem CID 157122058) has the molecular formula C11H11F4N3O and a molecular weight of 277.22 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone
PubChem CID157122058
Molecular FormulaC11H11F4N3O
Molecular Weight277.22 g/mol
Exact Mass277.08
IUPAC Name2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone
SMILESCC(F)(c1ncccn1)C1CN(C(=O)C(F)(F)F)C1
InChIInChI=1S/C11H11F4N3O/c1-10(12,8-16-3-2-4-17-8)7-5-18(6-7)9(19)11(13,14)15/h2-4,7H,5-6H2,1H3
InChIKeyKHWBPUJNNDDPLU-UHFFFAOYSA-N
XLogP1.68
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-[(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
CID 59418325
4,4,4-Trifluoro-1-(4-pyrimidin-2-yl-1-piperidyl)butan-1-one
CID 137500446
N-Ethyl-N-[[1-[2-(trifluoromethyl)-4-pyrimidinyl]-4-piperidinyl]methyl]-acetamide
CID 15227522
N-methyl-N-[[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]propanamide
CID 15227525
N-methyl-N-[1-[1-[2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]ethyl]acetamide
CID 19008872
2,2,2-trifluoro-N-pyrimidin-2-yl-N-(2,2,2-trifluoroacetyl)acetamide
CID 87851087
2,2,2-Trifluoro-1-[3-(4-pyrimidin-2-ylpiperazin-1-yl)azetidin-1-yl]ethanone
CID 141948682
(3,3-Difluoroazetidin-1-yl)-pyrimidin-2-ylmethanone
CID 143638955
Tert-butyl 3-[fluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
CID 153393987
Tert-butyl 3-[difluoro(pyrimidin-2-yl)methyl]azetidine-1-carboxylate
CID 153394038
Tert-butyl 3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidine-1-carboxylate
CID 157122059
2,2,2-Trifluoro-1-[3-[fluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]ethanone
CID 157273218

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone (CID 157122058) is 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone is CC(F)(c1ncccn1)C1CN(C(=O)C(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone?
The InChIKey is KHWBPUJNNDDPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F4N3O/c1-10(12,8-16-3-2-4-17-8)7-5-18(6-7)9(19)11(13,14)15/h2-4,7H,5-6H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone?
2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone has a molecular weight of 277.22 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[3-(1-fluoro-1-pyrimidin-2-ylethyl)azetidin-1-yl]ethanone is sourced from PubChem (CID 157122058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).