4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile

C12H9F6NO — CID 82788933

IUPAC4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6NO/c13-11(14,15)4-1-5-20-9-3-2-8(7-19)10(6-9)12(16,17)18/h2-3,6H,1,4-5H2
InChIKeyPJNVAERJPOWKHE-UHFFFAOYSA-N
MW297.20 g/mol
LogP4.30
Rot. Bonds4

About 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile

4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile (PubChem CID 82788933) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
PubChem CID82788933
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(OCCCC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C12H9F6NO/c13-11(14,15)4-1-5-20-9-3-2-8(7-19)10(6-9)12(16,17)18/h2-3,6H,1,4-5H2
InChIKeyPJNVAERJPOWKHE-UHFFFAOYSA-N
XLogP4.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 54.30
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-[3-[4-cyano-3-(trifluoromethyl)phenoxy]propoxy]-2-(trifluoromethyl)benzonitrile
CID 11546106
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]pentoxy]-2-(trifluoromethyl)benzonitrile
CID 11517854
4-(3-methoxypropoxy)-2-(trifluoromethyl)benzonitrile
CID 54936581
4-(2-hydroxyethoxy)-2-(trifluoromethyl)benzonitrile
CID 43138569
4-[2-(dimethylamino)ethoxy]-2-(trifluoromethyl)benzonitrile
CID 61102092
4-(4-hydroxypentoxy)-2-(trifluoromethyl)benzonitrile
CID 11448692
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-(2-pyrrolidin-1-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 61104600
4-[3-[4-(2H-azirin-3-yl)-3-(trifluoromethyl)phenoxy]-3-methylbutoxy]-2-(trifluoromethyl)benzonitrile
CID 162581466
4-[4-(6-methyl-2-pyridinyl)butoxy]-2-(trifluoromethyl)benzonitrile
CID 69111003
4-(2-piperidin-2-ylethoxy)-2-(trifluoromethyl)benzonitrile
CID 62348975
4-[4-(3-hydroxyphenyl)but-3-enoxy]-2-(trifluoromethyl)benzonitrile
CID 69110944

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile (CID 82788933) is 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(OCCCC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile?
The InChIKey is PJNVAERJPOWKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c13-11(14,15)4-1-5-20-9-3-2-8(7-19)10(6-9)12(16,17)18/h2-3,6H,1,4-5H2.
What are the key properties of 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile?
4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile has a molecular weight of 297.20 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutoxy)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 82788933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).