2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile

C14H16F3N — CID 155351066

IUPAC2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile
SMILESCCC(C#N)(CC)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N/c1-3-13(4-2,10-18)9-11-6-5-7-12(8-11)14(15,16)17/h5-8H,3-4,9H2,1-2H3
InChIKeyPRLFNTWDESDRBJ-UHFFFAOYSA-N
MW255.28 g/mol
LogP4.58
Rot. Bonds4

About 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile

2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile (PubChem CID 155351066) has the molecular formula C14H16F3N and a molecular weight of 255.28 g/mol. Its IUPAC name is 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile.

Molecular Properties

Compound Name2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile
PubChem CID155351066
Molecular FormulaC14H16F3N
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile
SMILESCCC(C#N)(CC)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H16F3N/c1-3-13(4-2,10-18)9-11-6-5-7-12(8-11)14(15,16)17/h5-8H,3-4,9H2,1-2H3
InChIKeyPRLFNTWDESDRBJ-UHFFFAOYSA-N
XLogP4.58
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(2-cyano-2-ethylbutyl)benzonitrile
CID 82111107
2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 62723896
2-[[3-(trifluoromethyl)phenyl]methyl]propanedinitrile
CID 56649771
2-phenyl-1-[3-(trifluoromethyl)phenyl]butan-2-ol
CID 65146789
2-methyl-3-[[3-(trifluoromethyl)phenyl]methyl]pentan-3-ol
CID 65146705
2-[propyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetonitrile
CID 61224322
1-(2,2,3,3,3-pentafluoropropyl)-3-(trifluoromethyl)benzene
CID 139245537
2-ethyl-2-[(4-fluorophenyl)methyl]butanenitrile
CID 82111083
1-(1,1,2,2-tetradeuteriopropyl)-3-(trifluoromethyl)benzene
CID 58227067
1-[1,1-bis[3-(trifluoromethyl)phenyl]propyl]-3-(trifluoromethyl)benzene
CID 158487114
2-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]pentan-1-ol
CID 66025237
ethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium
CID 40609421

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile?
The IUPAC name of 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile (CID 155351066) is 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile.
What is the SMILES notation for 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile?
The canonical SMILES for 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile is CCC(C#N)(CC)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile?
The InChIKey is PRLFNTWDESDRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N/c1-3-13(4-2,10-18)9-11-6-5-7-12(8-11)14(15,16)17/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile?
2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile has a molecular weight of 255.28 g/mol, XLogP of 4.58, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]butanenitrile is sourced from PubChem (CID 155351066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).