1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone

C10H8F5N3O — CID 159429603

IUPAC1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC(C(F)(F)c2ncccn2)C1)C(F)(F)F
InChIInChI=1S/C10H8F5N3O/c11-9(12,7-16-2-1-3-17-7)6-4-18(5-6)8(19)10(13,14)15/h1-3,6H,4-5H2
InChIKeyTYOQBQBDTBHCSX-UHFFFAOYSA-N
MW281.18 g/mol
LogP1.59
Rot. Bonds2

About 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone

1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 159429603) has the molecular formula C10H8F5N3O and a molecular weight of 281.18 g/mol. Its IUPAC name is 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID159429603
Molecular FormulaC10H8F5N3O
Molecular Weight281.18 g/mol
Exact Mass281.06
IUPAC Name1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC(C(F)(F)c2ncccn2)C1)C(F)(F)F
InChIInChI=1S/C10H8F5N3O/c11-9(12,7-16-2-1-3-17-7)6-4-18(5-6)8(19)10(13,14)15/h1-3,6H,4-5H2
InChIKeyTYOQBQBDTBHCSX-UHFFFAOYSA-N
XLogP1.59
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.18
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-Trifluoro-1-(4-pyrimidin-2-ylpiperazinyl)ethan-1-one
CID 753091
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
1-(pyrimidin-2-ylmethyl)-3-(trifluoromethyl)pyridin-2(1H)-one
CID 72902005
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
1-[(3R)-3-(4-aminopyrimidin-2-yl)piperidin-1-yl]-3,3,3-trifluoropropan-1-one
CID 67260595
2,2,2-trifluoro-N-pyrimidin-2-yl-N-(2,2,2-trifluoroacetyl)acetamide
CID 87851087
1-(4,4-Difluoro-3-pyrimidin-2-ylpiperidin-1-yl)-2-pyrimidin-2-ylethanone
CID 130220886
4-(Azetidin-1-yl)-2-(trifluoromethyl)pyrimidine
CID 135231331
4-[3-(Trifluoromethyl)azetidin-1-yl]pyrimidine
CID 137490084

Frequently Asked Questions

What is the IUPAC name of 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone (CID 159429603) is 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CC(C(F)(F)c2ncccn2)C1)C(F)(F)F.
What is the InChIKey of 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is TYOQBQBDTBHCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5N3O/c11-9(12,7-16-2-1-3-17-7)6-4-18(5-6)8(19)10(13,14)15/h1-3,6H,4-5H2.
What are the key properties of 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 281.18 g/mol, XLogP of 1.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[difluoro(pyrimidin-2-yl)methyl]azetidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 159429603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).