1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one

C12H20F3NO — CID 79069476

IUPAC1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one
SMILESCCC(C)(C(=O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C12H20F3NO/c1-3-11(2,16-8-4-5-9-16)10(17)6-7-12(13,14)15/h3-9H2,1-2H3
InChIKeyVWORDTBCGAFHMW-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.16
Rot. Bonds5

About 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one

1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one (PubChem CID 79069476) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one
PubChem CID79069476
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one
SMILESCCC(C)(C(=O)CCC(F)(F)F)N1CCCC1
InChIInChI=1S/C12H20F3NO/c1-3-11(2,16-8-4-5-9-16)10(17)6-7-12(13,14)15/h3-9H2,1-2H3
InChIKeyVWORDTBCGAFHMW-UHFFFAOYSA-N
XLogP3.16
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 ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
The IUPAC name of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one (CID 79069476) is 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
The canonical SMILES for 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one is CCC(C)(C(=O)CCC(F)(F)F)N1CCCC1.
What is the InChIKey of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
The InChIKey is VWORDTBCGAFHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-3-11(2,16-8-4-5-9-16)10(17)6-7-12(13,14)15/h3-9H2,1-2H3.
What are the key properties of 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one?
1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one has a molecular weight of 251.29 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-5-methyl-5-pyrrolidin-1-ylheptan-4-one is sourced from PubChem (CID 79069476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).