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

C13H14F3NO — CID 139985627

IUPAC5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile
SMILESCOc1ccc(CC(C#N)CCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-18-12-4-2-10(3-5-12)8-11(9-17)6-7-13(14,15)16/h2-5,11H,6-8H2,1H3
InChIKeyBRCFZENKYXKAJB-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.72
Rot. Bonds5

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

5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile (PubChem CID 139985627) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile.

Molecular Properties

Compound Name5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile
PubChem CID139985627
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile
SMILESCOc1ccc(CC(C#N)CCC(F)(F)F)cc1
InChIInChI=1S/C13H14F3NO/c1-18-12-4-2-10(3-5-12)8-11(9-17)6-7-13(14,15)16/h2-5,11H,6-8H2,1H3
InChIKeyBRCFZENKYXKAJB-UHFFFAOYSA-N
XLogP3.72
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-methoxyphenyl)methyl]pentanedinitrile
CID 177394761
2-[(4-methoxyphenyl)methyl]hexanenitrile
CID 132506369
6,6,6-trifluoro-1-(4-methoxyphenyl)-N-methylhexan-2-amine
CID 115516486
3,3,3-trifluoro-N-[1-(4-methoxyphenyl)propan-2-yl]propan-1-amine
CID 63226596
1-methoxy-4-[(2S)-3,3,3-trifluoro-2-phenylpropyl]benzene
CID 139809698
7,7,7-trifluoro-1-(4-methoxyphenyl)heptan-3-ol
CID 115828386
6,6,6-trifluoro-1-(4-methoxyphenyl)-N-propylhexan-3-amine
CID 79959286
1-methoxy-4-(2,2,3,3-tetrafluoropropyl)benzene
CID 132937165
2-[[4-(trifluoromethyl)phenyl]methyl]butanenitrile
CID 116996850
2-(3-fluorophenyl)-3-(4-methoxyphenyl)propanenitrile
CID 82140744
5,5,5-trifluoro-N-methyl-1-[4-(trifluoromethoxy)phenyl]pentan-2-amine
CID 79954567
1-(4-methoxyphenyl)propane-2-thiol
CID 63272833

Frequently Asked Questions

What is the IUPAC name of 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile?
The IUPAC name of 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile (CID 139985627) is 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile.
What is the SMILES notation for 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile?
The canonical SMILES for 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile is COc1ccc(CC(C#N)CCC(F)(F)F)cc1.
What is the InChIKey of 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile?
The InChIKey is BRCFZENKYXKAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-18-12-4-2-10(3-5-12)8-11(9-17)6-7-13(14,15)16/h2-5,11H,6-8H2,1H3.
What are the key properties of 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile?
5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile has a molecular weight of 257.25 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5,5-trifluoro-2-[(4-methoxyphenyl)methyl]pentanenitrile is sourced from PubChem (CID 139985627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).