2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile

C13H21F3N2O — CID 75423749

IUPAC2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile
SMILESCC(C)(C#N)CCCN1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,9-17)6-4-8-18-7-3-5-10(18)11(19)13(14,15)16/h10-11,19H,3-8H2,1-2H3
InChIKeyKXMNHQPTVBCXHZ-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.70
Rot. Bonds5

About 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile

2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile (PubChem CID 75423749) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile
PubChem CID75423749
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile
SMILESCC(C)(C#N)CCCN1CCCC1C(O)C(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-12(2,9-17)6-4-8-18-7-3-5-10(18)11(19)13(14,15)16/h10-11,19H,3-8H2,1-2H3
InChIKeyKXMNHQPTVBCXHZ-UHFFFAOYSA-N
XLogP2.70
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile (CID 75423749) is 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile is CC(C)(C#N)CCCN1CCCC1C(O)C(F)(F)F.
What is the InChIKey of 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile?
The InChIKey is KXMNHQPTVBCXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-12(2,9-17)6-4-8-18-7-3-5-10(18)11(19)13(14,15)16/h10-11,19H,3-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile?
2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile has a molecular weight of 278.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidin-1-yl]pentanenitrile is sourced from PubChem (CID 75423749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).