(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

C14H15F4NO — CID 79885630

IUPAC(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C14H15F4NO/c1-13(2)6-7-19(8-13)12(20)9-4-3-5-10(11(9)15)14(16,17)18/h3-5H,6-8H2,1-2H3
InChIKeyXRSNKAAFBCIFJF-UHFFFAOYSA-N
MW289.27 g/mol
LogP3.72
Rot. Bonds1

About (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone

(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (PubChem CID 79885630) has the molecular formula C14H15F4NO and a molecular weight of 289.27 g/mol. Its IUPAC name is (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
PubChem CID79885630
Molecular FormulaC14H15F4NO
Molecular Weight289.27 g/mol
Exact Mass289.11
IUPAC Name(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone
SMILESCC1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1
InChIInChI=1S/C14H15F4NO/c1-13(2)6-7-19(8-13)12(20)9-4-3-5-10(11(9)15)14(16,17)18/h3-5H,6-8H2,1-2H3
InChIKeyXRSNKAAFBCIFJF-UHFFFAOYSA-N
XLogP3.72
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.27
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone (CID 79885630) is (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is CC1(C)CCN(C(=O)c2cccc(C(F)(F)F)c2F)C1.
What is the InChIKey of (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is XRSNKAAFBCIFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4NO/c1-13(2)6-7-19(8-13)12(20)9-4-3-5-10(11(9)15)14(16,17)18/h3-5H,6-8H2,1-2H3.
What are the key properties of (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone?
(3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 289.27 g/mol, XLogP of 3.72, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpyrrolidin-1-yl)-[2-fluoro-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 79885630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).