7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one

C12H20F3NO — CID 70799966

IUPAC7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one
SMILESCC(C)C(=O)C(CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C12H20F3NO/c1-9(2)11(17)10(5-6-12(13,14)15)16-7-3-4-8-16/h9-10H,3-8H2,1-2H3
InChIKeyMPLZPCLVUSCACX-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.02
Rot. Bonds5

About 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one

7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one (PubChem CID 70799966) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one.

Molecular Properties

Compound Name7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one
PubChem CID70799966
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one
SMILESCC(C)C(=O)C(CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C12H20F3NO/c1-9(2)11(17)10(5-6-12(13,14)15)16-7-3-4-8-16/h9-10H,3-8H2,1-2H3
InChIKeyMPLZPCLVUSCACX-UHFFFAOYSA-N
XLogP3.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one?
The IUPAC name of 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one (CID 70799966) is 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one.
What is the SMILES notation for 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one?
The canonical SMILES for 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one is CC(C)C(=O)C(CCC(F)(F)F)N1CCCC1.
What is the InChIKey of 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one?
The InChIKey is MPLZPCLVUSCACX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-9(2)11(17)10(5-6-12(13,14)15)16-7-3-4-8-16/h9-10H,3-8H2,1-2H3.
What are the key properties of 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one?
7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one has a molecular weight of 251.29 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-2-methyl-4-pyrrolidin-1-ylheptan-3-one is sourced from PubChem (CID 70799966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).