2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile

C13H14F3NO2 — CID 103376245

IUPAC2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-8(18)9(2)19-12(7-17)10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,12,18H,1-2H3
InChIKeyGXZQPVZCNIBTTB-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.06
Rot. Bonds4

About 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile

2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 103376245) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile
PubChem CID103376245
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(O)C(C)OC(C#N)c1ccccc1C(F)(F)F
InChIInChI=1S/C13H14F3NO2/c1-8(18)9(2)19-12(7-17)10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,12,18H,1-2H3
InChIKeyGXZQPVZCNIBTTB-UHFFFAOYSA-N
XLogP3.06
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

beta-Ethoxybenzeneethanol
CID 3015860
Methoxyphenyl(trifluoromethyl)acetonitrile
CID 589652
3-(2-Methylbenzyloxy)-1,2-propanediol
CID 3340577
2-[(2,4-Difluorophenyl)methoxy]propane-1,3-diol
CID 485346
2,3-Butanediol, 1,1,1-trifluoro-4-(phenylmethoxy)-, (2R,3S)-
CID 10977859
3,3-Difluoro-1-phenylmethoxypent-4-en-2-ol
CID 10911303
3-(Benzyloxy)-1,1,1-trifluoropropan-2-ol
CID 11148715
Benzeneethanol, beta-methoxy-beta-(trifluoromethyl)-, (S)-
CID 22294333
(3S)-4-[(4-Fluorophenyl)methoxy]-3-hydroxybutanenitrile
CID 71446141
2-Phenyl-2-(2,2,2-trifluoroethoxy)ethan-1-ol
CID 86684706
2-Hydroxy-2-(2-(trifluoromethyl)phenyl)acetonitrile
CID 43436588
2-Ethoxy-2-[4-fluoro-2-(trifluoromethyl)phenyl]acetonitrile
CID 81654121

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile (CID 103376245) is 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile is CC(O)C(C)OC(C#N)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is GXZQPVZCNIBTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-8(18)9(2)19-12(7-17)10-5-3-4-6-11(10)13(14,15)16/h3-6,8-9,12,18H,1-2H3.
What are the key properties of 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile?
2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 273.25 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxybutan-2-yloxy)-2-[2-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 103376245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).