(2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile

C16H15F6NO2 — CID 175556544

IUPAC(2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
SMILESCOc1c(C2C(C)C(C)(C(F)(F)F)O[C@H]2C#N)cccc1C(F)(F)F
InChIInChI=1S/C16H15F6NO2/c1-8-12(11(7-23)25-14(8,2)16(20,21)22)9-5-4-6-10(13(9)24-3)15(17,18)19/h4-6,8,11-12H,1-3H3/t8?,11-,12?,14?/m0/s1
InChIKeyPHYHORVUCKVQAH-PTXYDHGESA-N
MW367.29 g/mol
LogP4.68
Rot. Bonds2

About (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile

(2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile (PubChem CID 175556544) has the molecular formula C16H15F6NO2 and a molecular weight of 367.29 g/mol. Its IUPAC name is (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
PubChem CID175556544
Molecular FormulaC16H15F6NO2
Molecular Weight367.29 g/mol
Exact Mass367.10
IUPAC Name(2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile
SMILESCOc1c(C2C(C)C(C)(C(F)(F)F)O[C@H]2C#N)cccc1C(F)(F)F
InChIInChI=1S/C16H15F6NO2/c1-8-12(11(7-23)25-14(8,2)16(20,21)22)9-5-4-6-10(13(9)24-3)15(17,18)19/h4-6,8,11-12H,1-3H3/t8?,11-,12?,14?/m0/s1
InChIKeyPHYHORVUCKVQAH-PTXYDHGESA-N
XLogP4.68
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S,5R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-ol
CID 166159855
4-[[(2R,3R,4S)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxamide
CID 169046672
3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylic acid
CID 175556526
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-5-fluoro-1H-benzimidazole-4-carbonitrile
CID 176860388
2-[(2R,3R,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-6-fluoro-1H-benzimidazole-5-carbonitrile
CID 176860221
methyl 3-[4-(difluoromethoxy)-3-fluoro-2-methoxyphenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carboxylate
CID 175539928
2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-3H-imidazo[4,5-c]pyridin-6-amine
CID 178077998
methyl 4-[[(2R,3S,4S,5R)-3-(3-chloro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonyl]amino]pyridine-2-carboxylate
CID 166159822
2-[(3S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-b]pyridine-5-carboxylic acid
CID 177218288
1-[2-[(2R,3S,4S,5R)-3-(3-fluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-imidazo[4,5-c]pyridin-4-yl]cyclopropan-1-amine
CID 177218335
(2S,3R,4R,5S)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-N-(2-methylsulfonyl-4-pyridinyl)-5-(trifluoromethyl)oxolane-2-carboxamide
CID 166160828
[2-[(2R,3S,4S,5R)-3-(3,4-difluoro-2-methoxyphenyl)-4,5-dimethyl-5-(trifluoromethyl)oxolan-2-yl]-1H-benzimidazol-4-yl]-imino-methyl-oxo-λ6-sulfane
CID 176860181

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile (CID 175556544) is (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile is COc1c(C2C(C)C(C)(C(F)(F)F)O[C@H]2C#N)cccc1C(F)(F)F.
What is the InChIKey of (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
The InChIKey is PHYHORVUCKVQAH-PTXYDHGESA-N. The full InChI is InChI=1S/C16H15F6NO2/c1-8-12(11(7-23)25-14(8,2)16(20,21)22)9-5-4-6-10(13(9)24-3)15(17,18)19/h4-6,8,11-12H,1-3H3/t8?,11-,12?,14?/m0/s1.
What are the key properties of (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile?
(2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile has a molecular weight of 367.29 g/mol, XLogP of 4.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-[2-methoxy-3-(trifluoromethyl)phenyl]-4,5-dimethyl-5-(trifluoromethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 175556544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).