1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone

C9H7ClF3N3O — CID 176805392

IUPAC1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC(c2ccnc(Cl)n2)C1)C(F)(F)F
InChIInChI=1S/C9H7ClF3N3O/c10-8-14-2-1-6(15-8)5-3-16(4-5)7(17)9(11,12)13/h1-2,5H,3-4H2
InChIKeyDEYIKPFMCDYNRR-UHFFFAOYSA-N
MW265.62 g/mol
LogP1.62
Rot. Bonds1

About 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone

1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 176805392) has the molecular formula C9H7ClF3N3O and a molecular weight of 265.62 g/mol. Its IUPAC name is 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID176805392
Molecular FormulaC9H7ClF3N3O
Molecular Weight265.62 g/mol
Exact Mass265.02
IUPAC Name1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone
SMILESO=C(N1CC(c2ccnc(Cl)n2)C1)C(F)(F)F
InChIInChI=1S/C9H7ClF3N3O/c10-8-14-2-1-6(15-8)5-3-16(4-5)7(17)9(11,12)13/h1-2,5H,3-4H2
InChIKeyDEYIKPFMCDYNRR-UHFFFAOYSA-N
XLogP1.62
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.62
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 3-(2-chloropyrimidin-4-yl)azetidine-1-carboxylate
CID 118464538
N-Ethyl-N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]pyrrolidin-3-YL}acetamide
CID 56865162
1-[3-[2-(Dimethylamino)pyrimidin-4-yl]azetidin-1-yl]-2-hydroxyethanone
CID 73439360
1-[3-[2-(Dimethylamino)pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110249232
N,N-diethyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 56861804
1-Tert-butyl-4-({methyl[4-(3,3,3-trifluoropropyl)pyrimidin-2-YL]amino}methyl)pyrrolidin-2-one
CID 56874752
6-Chloro-1-(6-propan-2-ylpyrimidin-4-yl)pyrazin-2-one
CID 122154068
2,2,2-trifluoro-N-[(2R)-1-[(4-propan-2-ylpyrimidin-2-yl)amino]propan-2-yl]acetamide
CID 59137275
N-[1-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]acetamide
CID 66910965
N-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propyl]acetamide
CID 66910967
N-[1-methyl-1-(2-trifluoromethyl-pyrimidin-4-yl)-ethyl]-acetamide
CID 66919737
4-(1,1-Difluoroethyl)-2-(3-ethylazetidin-1-yl)pyrimidine
CID 89574232

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone (CID 176805392) is 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone is O=C(N1CC(c2ccnc(Cl)n2)C1)C(F)(F)F.
What is the InChIKey of 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is DEYIKPFMCDYNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3N3O/c10-8-14-2-1-6(15-8)5-3-16(4-5)7(17)9(11,12)13/h1-2,5H,3-4H2.
What are the key properties of 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone?
1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 265.62 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chloropyrimidin-4-yl)azetidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 176805392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).