[3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate

C12H11ClF3NO4 — CID 178065785

IUPAC[3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C2(O)CN(OC(=O)C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C12H11ClF3NO4/c1-20-9-3-2-7(4-8(9)13)11(19)5-17(6-11)21-10(18)12(14,15)16/h2-4,19H,5-6H2,1H3
InChIKeyVPIXXMBOPAXRAJ-UHFFFAOYSA-N
MW325.67 g/mol
LogP1.87
Rot. Bonds3

About [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate

[3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 178065785) has the molecular formula C12H11ClF3NO4 and a molecular weight of 325.67 g/mol. Its IUPAC name is [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID178065785
Molecular FormulaC12H11ClF3NO4
Molecular Weight325.67 g/mol
Exact Mass325.03
IUPAC Name[3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C2(O)CN(OC(=O)C(F)(F)F)C2)cc1Cl
InChIInChI=1S/C12H11ClF3NO4/c1-20-9-3-2-7(4-8(9)13)11(19)5-17(6-11)21-10(18)12(14,15)16/h2-4,19H,5-6H2,1H3
InChIKeyVPIXXMBOPAXRAJ-UHFFFAOYSA-N
XLogP1.87
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.67
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carboxylate
CID 116963848
methyl 1-(3-chloro-4-methoxyphenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842813
4-[3-chloro-4-(trifluoromethoxy)phenyl]-1-methylpiperidin-4-ol
CID 177308842
tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
1-(3-chloro-4-methoxyphenyl)cyclopentane-1-carbaldehyde
CID 82129814
2-chloro-4-[cyclopropyl(difluoro)methyl]-1-methoxybenzene
CID 116841642
1-(3,4-dimethoxyphenyl)-4-(trifluoromethyl)cyclohexan-1-ol
CID 64756534
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
N-[3,5-bis(trifluoromethyl)phenyl]-3-chloro-4-methoxybenzamide
CID 2268375
1-(3-chloro-4-methoxyphenyl)-N-methylcyclohexan-1-amine
CID 82298649
1-(3-chloro-4-methoxyphenyl)cyclobutane-1-carbonitrile
CID 83707869
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249

Frequently Asked Questions

What is the IUPAC name of [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate (CID 178065785) is [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate is COc1ccc(C2(O)CN(OC(=O)C(F)(F)F)C2)cc1Cl.
What is the InChIKey of [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is VPIXXMBOPAXRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF3NO4/c1-20-9-3-2-7(4-8(9)13)11(19)5-17(6-11)21-10(18)12(14,15)16/h2-4,19H,5-6H2,1H3.
What are the key properties of [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate?
[3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 325.67 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-chloro-4-methoxyphenyl)-3-hydroxyazetidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 178065785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).