2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile

C17H19F3N2O — CID 146092317

IUPAC2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile
SMILESCC(CC(F)(F)F)C(=O)N1CCCC1C(C#N)c1ccccc1
InChIInChI=1S/C17H19F3N2O/c1-12(10-17(18,19)20)16(23)22-9-5-8-15(22)14(11-21)13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-10H2,1H3
InChIKeyBFUXMDKHXNCKNS-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.87
Rot. Bonds4

About 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile

2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile (PubChem CID 146092317) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile
PubChem CID146092317
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC Name2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile
SMILESCC(CC(F)(F)F)C(=O)N1CCCC1C(C#N)c1ccccc1
InChIInChI=1S/C17H19F3N2O/c1-12(10-17(18,19)20)16(23)22-9-5-8-15(22)14(11-21)13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-10H2,1H3
InChIKeyBFUXMDKHXNCKNS-UHFFFAOYSA-N
XLogP3.87
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile (CID 146092317) is 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile is CC(CC(F)(F)F)C(=O)N1CCCC1C(C#N)c1ccccc1.
What is the InChIKey of 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile?
The InChIKey is BFUXMDKHXNCKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-12(10-17(18,19)20)16(23)22-9-5-8-15(22)14(11-21)13-6-3-2-4-7-13/h2-4,6-7,12,14-15H,5,8-10H2,1H3.
What are the key properties of 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile?
2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile has a molecular weight of 324.35 g/mol, XLogP of 3.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-[1-(4,4,4-trifluoro-2-methylbutanoyl)pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 146092317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).