4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile

C12H8F3N — CID 170475290

IUPAC4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile
SMILESCc1cc(C#CCC#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N/c1-9-6-10(4-2-3-5-16)8-11(7-9)12(13,14)15/h6-8H,3H2,1H3
InChIKeyJDUPSOBKRZWHJE-UHFFFAOYSA-N
MW223.20 g/mol
LogP3.28
Rot. Bonds

About 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile

4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile (PubChem CID 170475290) has the molecular formula C12H8F3N and a molecular weight of 223.20 g/mol. Its IUPAC name is 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile.

Molecular Properties

Compound Name4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile
PubChem CID170475290
Molecular FormulaC12H8F3N
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile
SMILESCc1cc(C#CCC#N)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F3N/c1-9-6-10(4-2-3-5-16)8-11(7-9)12(13,14)15/h6-8H,3H2,1H3
InChIKeyJDUPSOBKRZWHJE-UHFFFAOYSA-N
XLogP3.28
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile?
The IUPAC name of 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile (CID 170475290) is 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile.
What is the SMILES notation for 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile?
The canonical SMILES for 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile is Cc1cc(C#CCC#N)cc(C(F)(F)F)c1.
What is the InChIKey of 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile?
The InChIKey is JDUPSOBKRZWHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3N/c1-9-6-10(4-2-3-5-16)8-11(7-9)12(13,14)15/h6-8H,3H2,1H3.
What are the key properties of 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile?
4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile has a molecular weight of 223.20 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(trifluoromethyl)phenyl]but-3-ynenitrile is sourced from PubChem (CID 170475290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).