methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate

C15H13ClF6O4 — CID 175539948

IUPACmethyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C(F)(F)F)CC1c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C15H13ClF6O4/c1-13(14(17,18)19)6-9(11(26-13)12(23)24-2)8-4-3-7(5-10(8)16)25-15(20,21)22/h3-5,9,11H,6H2,1-2H3/t9?,11-,13?/m1/s1
InChIKeyNGVHRJGLFNBBCZ-DMLGSKKGSA-N
MW406.71 g/mol
LogP4.61
Rot. Bonds3

About methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate

methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate (PubChem CID 175539948) has the molecular formula C15H13ClF6O4 and a molecular weight of 406.71 g/mol. Its IUPAC name is methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate
PubChem CID175539948
Molecular FormulaC15H13ClF6O4
Molecular Weight406.71 g/mol
Exact Mass406.04
IUPAC Namemethyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate
SMILESCOC(=O)[C@@H]1OC(C)(C(F)(F)F)CC1c1ccc(OC(F)(F)F)cc1Cl
InChIInChI=1S/C15H13ClF6O4/c1-13(14(17,18)19)6-9(11(26-13)12(23)24-2)8-4-3-7(5-10(8)16)25-15(20,21)22/h3-5,9,11H,6H2,1-2H3/t9?,11-,13?/m1/s1
InChIKeyNGVHRJGLFNBBCZ-DMLGSKKGSA-N
XLogP4.61
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.71
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175539913
ethyl 3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 166159343
3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidine
CID 139510289
2-[2-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
CID 166132507
2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-amine
CID 68595948
4-[2-chloro-4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)oxolane
CID 166158947
methyl 1-[3-[2,2-dimethyl-7-(trifluoromethoxy)-3H-1,4-benzoxazin-4-yl]phenyl]azetidine-3-carboxylate
CID 126645563
1-(3-methyl-1-bicyclo[1.1.1]pentanyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150569
5,5-dimethyl-3-[3-(trifluoromethoxy)phenyl]cyclohex-2-en-1-ol
CID 65176983
[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252967
propan-2-yl 2-chloro-4-(trifluoromethoxy)benzoate
CID 133054468
(2S,3R,5S)-N-[2-[(1S)-1,2-dihydroxyethyl]-4-pyridinyl]-3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxamide
CID 167211891

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The IUPAC name of methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate (CID 175539948) is methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate.
What is the SMILES notation for methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The canonical SMILES for methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate is COC(=O)[C@@H]1OC(C)(C(F)(F)F)CC1c1ccc(OC(F)(F)F)cc1Cl.
What is the InChIKey of methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate?
The InChIKey is NGVHRJGLFNBBCZ-DMLGSKKGSA-N. The full InChI is InChI=1S/C15H13ClF6O4/c1-13(14(17,18)19)6-9(11(26-13)12(23)24-2)8-4-3-7(5-10(8)16)25-15(20,21)22/h3-5,9,11H,6H2,1-2H3/t9?,11-,13?/m1/s1.
What are the key properties of methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate?
methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate has a molecular weight of 406.71 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate is sourced from PubChem (CID 175539948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).