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

C14H11ClF6O4 — CID 175539913

IUPAC(2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCC1(C(F)(F)F)CC(c2ccc(OC(F)(F)F)cc2Cl)[C@H](C(=O)O)O1
InChIInChI=1S/C14H11ClF6O4/c1-12(13(16,17)18)5-8(10(25-12)11(22)23)7-3-2-6(4-9(7)15)24-14(19,20)21/h2-4,8,10H,5H2,1H3,(H,22,23)/t8?,10-,12?/m1/s1
InChIKeyDYMBXYAYXBDRAC-KRBLXSNTSA-N
MW392.68 g/mol
LogP4.52
Rot. Bonds3

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

(2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (PubChem CID 175539913) has the molecular formula C14H11ClF6O4 and a molecular weight of 392.68 g/mol. Its IUPAC name is (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
PubChem CID175539913
Molecular FormulaC14H11ClF6O4
Molecular Weight392.68 g/mol
Exact Mass392.03
IUPAC Name(2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
SMILESCC1(C(F)(F)F)CC(c2ccc(OC(F)(F)F)cc2Cl)[C@H](C(=O)O)O1
InChIInChI=1S/C14H11ClF6O4/c1-12(13(16,17)18)5-8(10(25-12)11(22)23)7-3-2-6(4-9(7)15)24-14(19,20)21/h2-4,8,10H,5H2,1H3,(H,22,23)/t8?,10-,12?/m1/s1
InChIKeyDYMBXYAYXBDRAC-KRBLXSNTSA-N
XLogP4.52
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.68
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175539948
2-[2-chloro-4-(trifluoromethoxy)phenyl]-2,2-difluoroacetic acid
CID 166132507
3-[2-chloro-4-(trifluoromethoxy)phenyl]azetidine
CID 139510289
2,2-dimethyl-7-(trifluoromethoxy)-3,4-dihydrochromen-4-amine
CID 68595948
4-[2-chloro-4-(trifluoromethoxy)phenyl]-2-(trifluoromethyl)oxolane
CID 166158947
(3R,4S)-4-(2-chloro-4-methoxyphenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 155904610
ethyl 3-(4-fluoro-2-methoxy-3-methylphenyl)-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 166159343
ethyl 1-[(2R,4R)-4-amino-7-(trifluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]cyclopropane-1-carboxylate
CID 138596918
(2S)-2-tert-butyl-5-[2-[2-chloro-4-(trifluoromethoxy)phenoxy]ethoxy]-3H-1-benzofuran-2-carboxylic acid
CID 10096476
5,5-dimethyl-3-[3-(trifluoromethoxy)phenyl]cyclohex-2-en-1-ol
CID 65176983
6-(trifluoromethoxy)-2,7b-dihydro-1H-cyclopropa[c]chromene-1a-carboxylic acid
CID 143212851
[7-[2-chloro-5-(trifluoromethoxy)phenyl]-3,3-dimethyl-2,4-dihydrochromen-4-yl] carbamate
CID 175252967

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The IUPAC name of (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid (CID 175539913) is (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid.
What is the SMILES notation for (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The canonical SMILES for (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is CC1(C(F)(F)F)CC(c2ccc(OC(F)(F)F)cc2Cl)[C@H](C(=O)O)O1.
What is the InChIKey of (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
The InChIKey is DYMBXYAYXBDRAC-KRBLXSNTSA-N. The full InChI is InChI=1S/C14H11ClF6O4/c1-12(13(16,17)18)5-8(10(25-12)11(22)23)7-3-2-6(4-9(7)15)24-14(19,20)21/h2-4,8,10H,5H2,1H3,(H,22,23)/t8?,10-,12?/m1/s1.
What are the key properties of (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid?
(2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid has a molecular weight of 392.68 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-chloro-4-(trifluoromethoxy)phenyl]-5-methyl-5-(trifluoromethyl)oxolane-2-carboxylic acid is sourced from PubChem (CID 175539913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).