3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile

C10H8F3NO — CID 589652

IUPAC3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile
SMILESCOC(C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyUBOJBAYKXZRZHI-UHFFFAOYSA-N
MW215.17 g/mol
LogP2.61
Rot. Bonds2

About 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile

3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile (PubChem CID 589652) has the molecular formula C10H8F3NO and a molecular weight of 215.17 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile.

Molecular Properties

Compound Name3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile
PubChem CID589652
Molecular FormulaC10H8F3NO
Molecular Weight215.17 g/mol
Exact Mass215.06
IUPAC Name3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile
SMILESCOC(C#N)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3
InChIKeyUBOJBAYKXZRZHI-UHFFFAOYSA-N
XLogP2.61
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(Benzyloxy)propionitrile
CID 80620
2-(3-Cyano-4-methyl-5-phenyl-5-(trifluoromethyl)furan-2(5H)-ylidene)malononitrile
CID 11674067
Methyl cumyl ether
CID 70289
2-Methoxy-2-phenylacetonitrile
CID 320056
4-(Benzyloxy)butanenitrile
CID 20458213
gamma-Methoxybenzenebutanenitrile
CID 97991
(2S)-2-Hydroxy-2-phenylpropanenitrile
CID 11040841
2-[3-Cyano-5-(2,4-difluorophenyl)-4,5-dimethylfuran-2-ylidene]propanedinitrile
CID 21337671
3-Hydroxy-3-phenylbutanenitrile
CID 539233
2-Methyl-2-[4-(trifluoromethyl)phenyl]oxirane
CID 16735287
gamma-Ethoxybenzenebutanenitrile
CID 97967
gamma-(1-Methylethoxy)benzenebutanenitrile
CID 97973

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile?
The IUPAC name of 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile (CID 589652) is 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile.
What is the SMILES notation for 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile?
The canonical SMILES for 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile is COC(C#N)(c1ccccc1)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile?
The InChIKey is UBOJBAYKXZRZHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO/c1-15-9(7-14,10(11,12)13)8-5-3-2-4-6-8/h2-6H,1H3.
What are the key properties of 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile?
3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile has a molecular weight of 215.17 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-methoxy-2-phenylpropanenitrile is sourced from PubChem (CID 589652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).