3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile

C13H14F3NO — CID 113326406

IUPAC3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCC(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-9-6-11(8-17)7-10(2)12(9)18-5-3-4-13(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyDAHXGHDDHUTYMN-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.90
Rot. Bonds4

About 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile

3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile (PubChem CID 113326406) has the molecular formula C13H14F3NO and a molecular weight of 257.25 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
PubChem CID113326406
Molecular FormulaC13H14F3NO
Molecular Weight257.25 g/mol
Exact Mass257.10
IUPAC Name3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile
SMILESCc1cc(C#N)cc(C)c1OCCCC(F)(F)F
InChIInChI=1S/C13H14F3NO/c1-9-6-11(8-17)7-10(2)12(9)18-5-3-4-13(14,15)16/h6-7H,3-5H2,1-2H3
InChIKeyDAHXGHDDHUTYMN-UHFFFAOYSA-N
XLogP3.90
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
4-hept-6-ynoxy-3,5-dimethylbenzonitrile
CID 19804371
3,5-dimethyl-4-(3-oxopropoxy)benzonitrile
CID 65470226
4-[2-(2-aminoethoxy)ethoxy]-3,5-dimethylbenzonitrile
CID 103482555
6-(4-cyano-2,6-dimethylphenoxy)hexanoic acid
CID 65454851
potassium (4-cyano-2,6-dimethylphenoxy)methyl-trifluoroboranuide
CID 65470810
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384
3,5-dimethyl-4-(2-methylpropoxy)benzonitrile
CID 65454303
3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]benzonitrile
CID 14981815
methyl 3-(4-cyano-2,6-dimethylphenoxy)propanoate
CID 65454282
5-bromo-3-methyl-2-(4,4,4-trifluorobutoxy)aniline
CID 115513015
3,5-dimethyl-4-[3-(2-methyl-1,3-thiazol-5-yl)propoxy]benzonitrile
CID 22103403

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile?
The IUPAC name of 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile (CID 113326406) is 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile.
What is the SMILES notation for 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile?
The canonical SMILES for 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile is Cc1cc(C#N)cc(C)c1OCCCC(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile?
The InChIKey is DAHXGHDDHUTYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO/c1-9-6-11(8-17)7-10(2)12(9)18-5-3-4-13(14,15)16/h6-7H,3-5H2,1-2H3.
What are the key properties of 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile?
3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile has a molecular weight of 257.25 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-(4,4,4-trifluorobutoxy)benzonitrile is sourced from PubChem (CID 113326406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).