methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate

C11H11ClF3N3O2 — CID 175435436

IUPACmethyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate
SMILESCOC(=O)CC1CN(c2cc(C(F)(F)F)nc(Cl)n2)C1
InChIInChI=1S/C11H11ClF3N3O2/c1-20-9(19)2-6-4-18(5-6)8-3-7(11(13,14)15)16-10(12)17-8/h3,6H,2,4-5H2,1H3
InChIKeyLGJXJAWWOQXVOG-UHFFFAOYSA-N
MW309.68 g/mol
LogP2.15
Rot. Bonds3

About methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate

methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate (PubChem CID 175435436) has the molecular formula C11H11ClF3N3O2 and a molecular weight of 309.68 g/mol. Its IUPAC name is methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate
PubChem CID175435436
Molecular FormulaC11H11ClF3N3O2
Molecular Weight309.68 g/mol
Exact Mass309.05
IUPAC Namemethyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate
SMILESCOC(=O)CC1CN(c2cc(C(F)(F)F)nc(Cl)n2)C1
InChIInChI=1S/C11H11ClF3N3O2/c1-20-9(19)2-6-4-18(5-6)8-3-7(11(13,14)15)16-10(12)17-8/h3,6H,2,4-5H2,1H3
InChIKeyLGJXJAWWOQXVOG-UHFFFAOYSA-N
XLogP2.15
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.68
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-1-methyl-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 154636929
1-[4-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 114562180
methyl 2-[(1S,5R)-3-[2-[2-(difluoromethyl)azetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435492
methyl 2-[(1S,5R)-3-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetate
CID 156529504
methyl 2-[(1S,5R)-3-[6-(trifluoromethyl)-2-[2-(trifluoromethyl)azetidin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 175435455
methyl 2-[(3R)-1-[6-chloro-5-cyano-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]acetate
CID 146423121
3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 114562738
4-(4-tert-butylpiperidin-1-yl)-2-chloro-6-(trifluoromethyl)pyrimidine
CID 114562532
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetic acid
CID 175435462
2-chloro-4-(3-ethoxypiperidin-1-yl)-6-(trifluoromethyl)pyrimidine
CID 114562432
methyl 2-[5-[2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]acetate
CID 175435457
2-chloro-4-(trifluoromethyl)-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidine
CID 114562711

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate (CID 175435436) is methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate is COC(=O)CC1CN(c2cc(C(F)(F)F)nc(Cl)n2)C1.
What is the InChIKey of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate?
The InChIKey is LGJXJAWWOQXVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClF3N3O2/c1-20-9(19)2-6-4-18(5-6)8-3-7(11(13,14)15)16-10(12)17-8/h3,6H,2,4-5H2,1H3.
What are the key properties of methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate?
methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate has a molecular weight of 309.68 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]acetate is sourced from PubChem (CID 175435436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).