2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile

C20H12F12N2O2 — CID 172578467

IUPAC2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile
SMILESCOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C#N)C(O)c1c(C(F)(F)F)cncc1C(F)(F)F
InChIInChI=1S/C20H12F12N2O2/c1-36-16(8-2-9(17(21,22)23)4-10(3-8)18(24,25)26)11(5-33)15(35)14-12(19(27,28)29)6-34-7-13(14)20(30,31)32/h2-4,6-7,11,15-16,35H,1H3
InChIKeyCFBDJBOPQHAGGR-UHFFFAOYSA-N
MW540.30 g/mol
LogP6.72
Rot. Bonds5

About 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile

2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile (PubChem CID 172578467) has the molecular formula C20H12F12N2O2 and a molecular weight of 540.30 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile
PubChem CID172578467
Molecular FormulaC20H12F12N2O2
Molecular Weight540.30 g/mol
Exact Mass540.07
IUPAC Name2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile
SMILESCOC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C#N)C(O)c1c(C(F)(F)F)cncc1C(F)(F)F
InChIInChI=1S/C20H12F12N2O2/c1-36-16(8-2-9(17(21,22)23)4-10(3-8)18(24,25)26)11(5-33)15(35)14-12(19(27,28)29)6-34-7-13(14)20(30,31)32/h2-4,6-7,11,15-16,35H,1H3
InChIKeyCFBDJBOPQHAGGR-UHFFFAOYSA-N
XLogP6.72
TPSA66.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.30
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile with MolForge

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Related Compounds

1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265
2-[[2,6-bis(trifluoromethyl)-4-pyridinyl]-hydroxymethyl]-3-methoxy-3-pyridin-3-ylpropanenitrile
CID 172578686
(1R,2R)-1,2-bis[3,5-bis(trifluoromethyl)phenyl]ethane-1,2-diol
CID 101179006
2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]-3-hydroxy-3-[5-(trifluoromethyl)pyrazin-2-yl]propanenitrile
CID 167515149
2,3-dihydroxy-3-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871156
3-[3,5-bis(trifluoromethyl)phenyl]-4-methoxypentan-2-ol
CID 174317253
(2S)-2-amino-2-[5-(trifluoromethyl)-3-pyridinyl]acetonitrile
CID 130961813
ethane;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 142256273
(1R,2S)-1-amino-1-[5-(trifluoromethyl)-3-pyridinyl]propan-2-ol
CID 131463737
3,4-dihydroxy-4-[3-methoxy-5-(trifluoromethyl)phenyl]butanenitrile
CID 171901839
2,3-dihydroxy-3-[2-methoxy-5-(trifluoromethyl)-3-pyridinyl]propanenitrile
CID 171871161
1-amino-1-[3,5-bis(trifluoromethyl)phenyl]propan-2-ol
CID 138108892

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile?
The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile (CID 172578467) is 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile.
What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile?
The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile is COC(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(C#N)C(O)c1c(C(F)(F)F)cncc1C(F)(F)F.
What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile?
The InChIKey is CFBDJBOPQHAGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F12N2O2/c1-36-16(8-2-9(17(21,22)23)4-10(3-8)18(24,25)26)11(5-33)15(35)14-12(19(27,28)29)6-34-7-13(14)20(30,31)32/h2-4,6-7,11,15-16,35H,1H3.
What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile?
2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile has a molecular weight of 540.30 g/mol, XLogP of 6.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,5-bis(trifluoromethyl)phenyl]-methoxymethyl]-3-[3,5-bis(trifluoromethyl)-4-pyridinyl]-3-hydroxypropanenitrile is sourced from PubChem (CID 172578467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).