2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile

C13H14F3NO2 — CID 79136280

IUPAC2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-3-12(2,8-17)11(18)9-4-6-10(7-5-9)19-13(14,15)16/h4-7,11,18H,3H2,1-2H3
InChIKeyUCGQWKMKHJIJTR-UHFFFAOYSA-N
MW273.25 g/mol
LogP3.56
Rot. Bonds4

About 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile

2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile (PubChem CID 79136280) has the molecular formula C13H14F3NO2 and a molecular weight of 273.25 g/mol. Its IUPAC name is 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile.

Molecular Properties

Compound Name2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
PubChem CID79136280
Molecular FormulaC13H14F3NO2
Molecular Weight273.25 g/mol
Exact Mass273.10
IUPAC Name2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile
SMILESCCC(C)(C#N)C(O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO2/c1-3-12(2,8-17)11(18)9-4-6-10(7-5-9)19-13(14,15)16/h4-7,11,18H,3H2,1-2H3
InChIKeyUCGQWKMKHJIJTR-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethoxy-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 79566446
2-[(4-fluoro-3-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 79133121
2-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 107892620
2-[[3-(difluoromethyl)phenyl]-hydroxymethyl]-2-methylbutanenitrile
CID 113329432
2-methyl-1-[4-(trifluoromethoxy)phenyl]prop-2-en-1-amine
CID 105005386
2-[(3-chloro-4-methylphenyl)-hydroxymethyl]-2-methylbutanenitrile
CID 106819177
3-methyl-1-[4-(trifluoromethoxy)phenyl]hexan-1-ol
CID 65148408
ethyl (2S)-2-amino-2-[4-(trifluoromethoxy)phenyl]acetate
CID 93320084
[(1R)-1-[4-(trifluoromethoxy)phenyl]propyl]azanide
CID 162105991
2-amino-1-[4-(trifluoromethoxy)phenyl]ethanol
CID 43209057
1-(1-bromopropyl)-4-(trifluoromethoxy)benzene
CID 53466431
2-(dimethylamino)-2-[4-(trifluoromethoxy)phenyl]acetonitrile
CID 43802575

Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile?
The IUPAC name of 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile (CID 79136280) is 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile.
What is the SMILES notation for 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile?
The canonical SMILES for 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile is CCC(C)(C#N)C(O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile?
The InChIKey is UCGQWKMKHJIJTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO2/c1-3-12(2,8-17)11(18)9-4-6-10(7-5-9)19-13(14,15)16/h4-7,11,18H,3H2,1-2H3.
What are the key properties of 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile?
2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile has a molecular weight of 273.25 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy-[4-(trifluoromethoxy)phenyl]methyl]-2-methylbutanenitrile is sourced from PubChem (CID 79136280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).