2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

C14H15F3N2 — CID 122203003

IUPAC2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
SMILESN#CCC1(C(F)(F)F)CCCN1Cc1ccccc1
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13(8-9-18)7-4-10-19(13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2
InChIKeyHTKHEXQDYFHXNO-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.50
Rot. Bonds3

About 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile

2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (PubChem CID 122203003) has the molecular formula C14H15F3N2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
PubChem CID122203003
Molecular FormulaC14H15F3N2
Molecular Weight268.28 g/mol
Exact Mass268.12
IUPAC Name2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile
SMILESN#CCC1(C(F)(F)F)CCCN1Cc1ccccc1
InChIInChI=1S/C14H15F3N2/c15-14(16,17)13(8-9-18)7-4-10-19(13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2
InChIKeyHTKHEXQDYFHXNO-UHFFFAOYSA-N
XLogP3.50
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The IUPAC name of 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile (CID 122203003) is 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The canonical SMILES for 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is N#CCC1(C(F)(F)F)CCCN1Cc1ccccc1.
What is the InChIKey of 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
The InChIKey is HTKHEXQDYFHXNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2/c15-14(16,17)13(8-9-18)7-4-10-19(13)11-12-5-2-1-3-6-12/h1-3,5-6H,4,7-8,10-11H2.
What are the key properties of 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile?
2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile has a molecular weight of 268.28 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzyl-2-(trifluoromethyl)pyrrolidin-2-yl]acetonitrile is sourced from PubChem (CID 122203003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).