methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate

C13H12F5NO3 — CID 175130901

IUPACmethyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](F)O[C@H](F)[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C13H12F5NO3/c1-21-12(20)7-2-4-8(5-3-7)19-6-9(14)22-11(15)10(19)13(16,17)18/h2-5,9-11H,6H2,1H3/t9-,10+,11-/m0/s1
InChIKeyZJFGHBDAGQZJEA-AXFHLTTASA-N
MW325.23 g/mol
LogP2.83
Rot. Bonds2

About methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate

methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate (PubChem CID 175130901) has the molecular formula C13H12F5NO3 and a molecular weight of 325.23 g/mol. Its IUPAC name is methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate
PubChem CID175130901
Molecular FormulaC13H12F5NO3
Molecular Weight325.23 g/mol
Exact Mass325.07
IUPAC Namemethyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate
SMILESCOC(=O)c1ccc(N2C[C@@H](F)O[C@H](F)[C@@H]2C(F)(F)F)cc1
InChIInChI=1S/C13H12F5NO3/c1-21-12(20)7-2-4-8(5-3-7)19-6-9(14)22-11(15)10(19)13(16,17)18/h2-5,9-11H,6H2,1H3/t9-,10+,11-/m0/s1
InChIKeyZJFGHBDAGQZJEA-AXFHLTTASA-N
XLogP2.83
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.23
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate with MolForge

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Related Compounds

4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
methyl 4-(2,3,4-trimethylpiperidin-1-yl)benzoate
CID 58023130
methyl 4-[4-(2-iodoethyl)piperidin-1-yl]benzoate
CID 125468915
methyl 4-(3-fluoropiperazin-1-yl)benzoate
CID 174491118
methyl 4-[(2S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]benzoate
CID 156694540
methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
CID 117022475
methyl 4-[(3S)-3-methylpiperidin-1-yl]benzoate
CID 90090006
methyl 4-(3-methoxy-2,2-dimethylmorpholin-4-yl)benzoate
CID 178103490
methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate
CID 162742083
4-[2-(4-methoxycarbonylphenyl)-2-oxoacetyl]benzoic acid
CID 170457455
4-O-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239698
1-O-methyl 4-O-(3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl) benzene-1,4-dicarboxylate
CID 154593408

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate?
The IUPAC name of methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate (CID 175130901) is methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate is COC(=O)c1ccc(N2C[C@@H](F)O[C@H](F)[C@@H]2C(F)(F)F)cc1.
What is the InChIKey of methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate?
The InChIKey is ZJFGHBDAGQZJEA-AXFHLTTASA-N. The full InChI is InChI=1S/C13H12F5NO3/c1-21-12(20)7-2-4-8(5-3-7)19-6-9(14)22-11(15)10(19)13(16,17)18/h2-5,9-11H,6H2,1H3/t9-,10+,11-/m0/s1.
What are the key properties of methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate?
methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate has a molecular weight of 325.23 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,3R,6R)-2,6-difluoro-3-(trifluoromethyl)morpholin-4-yl]benzoate is sourced from PubChem (CID 175130901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).