1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile

C10H12F6N2 — CID 23234671

IUPAC1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(C)N1CC(F)(C(F)(F)F)C(F)(F)C1C#N
InChIInChI=1S/C10H12F6N2/c1-7(2,3)18-5-8(11,10(14,15)16)9(12,13)6(18)4-17/h6H,5H2,1-3H3
InChIKeyDELTWKXKINEREF-UHFFFAOYSA-N
MW274.21 g/mol
LogP2.90
Rot. Bonds

About 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile

1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile (PubChem CID 23234671) has the molecular formula C10H12F6N2 and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile
PubChem CID23234671
Molecular FormulaC10H12F6N2
Molecular Weight274.21 g/mol
Exact Mass274.09
IUPAC Name1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile
SMILESCC(C)(C)N1CC(F)(C(F)(F)F)C(F)(F)C1C#N
InChIInChI=1S/C10H12F6N2/c1-7(2,3)18-5-8(11,10(14,15)16)9(12,13)6(18)4-17/h6H,5H2,1-3H3
InChIKeyDELTWKXKINEREF-UHFFFAOYSA-N
XLogP2.90
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile?
The IUPAC name of 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile (CID 23234671) is 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile.
What is the SMILES notation for 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile?
The canonical SMILES for 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile is CC(C)(C)N1CC(F)(C(F)(F)F)C(F)(F)C1C#N.
What is the InChIKey of 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile?
The InChIKey is DELTWKXKINEREF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F6N2/c1-7(2,3)18-5-8(11,10(14,15)16)9(12,13)6(18)4-17/h6H,5H2,1-3H3.
What are the key properties of 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile?
1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile has a molecular weight of 274.21 g/mol, XLogP of 2.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3,4-trifluoro-4-(trifluoromethyl)pyrrolidine-2-carbonitrile is sourced from PubChem (CID 23234671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).