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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Related Compounds

2-Methyl-1-[1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 22953695
1,1,1-Trifluoro-4-methyl-3-pyrrolidin-1-ylpentan-2-one
CID 53675880
1-(1-Tert-butyl-4,4-difluoropyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 58341258
2-methyl-1-[(2S)-1-(2,2,2-trifluoroacetyl)pyrrolidin-2-yl]propan-1-one
CID 59038059
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59476484
1-[(2S,4S)-1-tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 59476928
1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 59668708
6,6,6-Trifluoro-3-pyrrolidin-1-ylhexan-2-one
CID 70811159
1-(4-Fluoro-1-methylpyrrolidin-2-yl)-2,2-dimethylpropan-1-one
CID 72302814
1-[1-Tert-butyl-4-(trifluoromethyl)pyrrolidin-2-yl]-2,2-dimethylpropan-1-one
CID 72302901
1-(4-Fluoro-1-methylpyrrolidin-2-yl)-2-methylpropan-1-one
CID 72352942
1-[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]-2-methylpropan-1-one
CID 89692017

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).