4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile

C19H15F3N2 — CID 141473816

IUPAC4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile
SMILESN#Cc1ccc(C2C=C(C(F)(F)F)CN2Cc2ccccc2)cc1
InChIInChI=1S/C19H15F3N2/c20-19(21,22)17-10-18(16-8-6-14(11-23)7-9-16)24(13-17)12-15-4-2-1-3-5-15/h1-10,18H,12-13H2
InChIKeyQSBJYMQUHLXHIA-UHFFFAOYSA-N
MW328.34 g/mol
LogP4.60
Rot. Bonds3

About 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile

4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile (PubChem CID 141473816) has the molecular formula C19H15F3N2 and a molecular weight of 328.34 g/mol. Its IUPAC name is 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile
PubChem CID141473816
Molecular FormulaC19H15F3N2
Molecular Weight328.34 g/mol
Exact Mass328.12
IUPAC Name4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile
SMILESN#Cc1ccc(C2C=C(C(F)(F)F)CN2Cc2ccccc2)cc1
InChIInChI=1S/C19H15F3N2/c20-19(21,22)17-10-18(16-8-6-14(11-23)7-9-16)24(13-17)12-15-4-2-1-3-5-15/h1-10,18H,12-13H2
InChIKeyQSBJYMQUHLXHIA-UHFFFAOYSA-N
XLogP4.60
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.34
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile?
The IUPAC name of 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile (CID 141473816) is 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile.
What is the SMILES notation for 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile?
The canonical SMILES for 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile is N#Cc1ccc(C2C=C(C(F)(F)F)CN2Cc2ccccc2)cc1.
What is the InChIKey of 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile?
The InChIKey is QSBJYMQUHLXHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2/c20-19(21,22)17-10-18(16-8-6-14(11-23)7-9-16)24(13-17)12-15-4-2-1-3-5-15/h1-10,18H,12-13H2.
What are the key properties of 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile?
4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile has a molecular weight of 328.34 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-benzyl-4-(trifluoromethyl)-2,5-dihydropyrrol-2-yl]benzonitrile is sourced from PubChem (CID 141473816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).