5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile

C14H13F6N — CID 139985601

IUPAC5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile
SMILESCC(C#N)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F6N/c1-12(9-21,6-7-13(15,16)17)8-10-2-4-11(5-3-10)14(18,19)20/h2-5H,6-8H2,1H3
InChIKeyRWOUUNNBXOEYDZ-UHFFFAOYSA-N
MW309.25 g/mol
LogP5.12
Rot. Bonds4

About 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile

5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile (PubChem CID 139985601) has the molecular formula C14H13F6N and a molecular weight of 309.25 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile
PubChem CID139985601
Molecular FormulaC14H13F6N
Molecular Weight309.25 g/mol
Exact Mass309.10
IUPAC Name5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile
SMILESCC(C#N)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H13F6N/c1-12(9-21,6-7-13(15,16)17)8-10-2-4-11(5-3-10)14(18,19)20/h2-5H,6-8H2,1H3
InChIKeyRWOUUNNBXOEYDZ-UHFFFAOYSA-N
XLogP5.12
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.25
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2,2-dibromoethenyl)-5,5,5-trifluoro-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile
CID 139985586
1-(2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 14921472
1-(3,3,3-trifluoro-2,2-dimethylpropyl)-4-(trifluoromethyl)benzene
CID 139245832
2,2-dimethyl-3-[4-(trifluoromethyl)phenyl]propan-1-amine
CID 62740976
1-[3-chloro-2-(chloromethyl)-2-methylpropyl]-4-(trifluoromethyl)benzene
CID 79447195
1-(2,2-dimethylhexyl)-4-(trifluoromethyl)benzene
CID 146324258
2-methyl-2-[(4-methylphenyl)methyl]butanenitrile
CID 65376608
2-(pyridin-4-ylmethyl)-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22185754
2,2-dimethyl-4-[4-(trifluoromethyl)anilino]butanenitrile
CID 65247134
1-tert-butyl-4-[[4-(trifluoromethyl)phenyl]methyl]benzene
CID 20719271
5,5,5-trifluoro-N-methyl-1-[4-(trifluoromethyl)phenyl]pentan-2-amine
CID 79953449
(2S)-2-phenyl-1-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 146163800

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
The IUPAC name of 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile (CID 139985601) is 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile is CC(C#N)(CCC(F)(F)F)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
The InChIKey is RWOUUNNBXOEYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6N/c1-12(9-21,6-7-13(15,16)17)8-10-2-4-11(5-3-10)14(18,19)20/h2-5H,6-8H2,1H3.
What are the key properties of 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile?
5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile has a molecular weight of 309.25 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]pentanenitrile is sourced from PubChem (CID 139985601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).