2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile

C18H12F3N — CID 57432018

IUPAC2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile
SMILESN#CCc1cccc2c1C=C(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H12F3N/c19-18(20,21)16-6-4-12(5-7-16)15-10-14-3-1-2-13(8-9-22)17(14)11-15/h1-7,11H,8,10H2
InChIKeyDCKWOEDTIWCNNH-UHFFFAOYSA-N
MW299.30 g/mol
LogP4.87
Rot. Bonds2

About 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile

2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile (PubChem CID 57432018) has the molecular formula C18H12F3N and a molecular weight of 299.30 g/mol. Its IUPAC name is 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile
PubChem CID57432018
Molecular FormulaC18H12F3N
Molecular Weight299.30 g/mol
Exact Mass299.09
IUPAC Name2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile
SMILESN#CCc1cccc2c1C=C(c1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C18H12F3N/c19-18(20,21)16-6-4-12(5-7-16)15-10-14-3-1-2-13(8-9-22)17(14)11-15/h1-7,11H,8,10H2
InChIKeyDCKWOEDTIWCNNH-UHFFFAOYSA-N
XLogP4.87
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.30
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile?
The IUPAC name of 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile (CID 57432018) is 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile.
What is the SMILES notation for 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile?
The canonical SMILES for 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile is N#CCc1cccc2c1C=C(c1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile?
The InChIKey is DCKWOEDTIWCNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N/c19-18(20,21)16-6-4-12(5-7-16)15-10-14-3-1-2-13(8-9-22)17(14)11-15/h1-7,11H,8,10H2.
What are the key properties of 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile?
2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile has a molecular weight of 299.30 g/mol, XLogP of 4.87, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(trifluoromethyl)phenyl]-1H-inden-4-yl]acetonitrile is sourced from PubChem (CID 57432018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).