1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one

C12H20F3NO — CID 116572874

IUPAC1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO/c1-2-3-4-5-6-10(17)11(12(13,14)15)7-8-16-9-11/h16H,2-9H2,1H3
InChIKeyWEIYQKGVGZBMKA-UHFFFAOYSA-N
MW251.29 g/mol
LogP3.07
Rot. Bonds6

About 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one

1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one (PubChem CID 116572874) has the molecular formula C12H20F3NO and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one.

Molecular Properties

Compound Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one
PubChem CID116572874
Molecular FormulaC12H20F3NO
Molecular Weight251.29 g/mol
Exact Mass251.15
IUPAC Name1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one
SMILESCCCCCCC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C12H20F3NO/c1-2-3-4-5-6-10(17)11(12(13,14)15)7-8-16-9-11/h16H,2-9H2,1H3
InChIKeyWEIYQKGVGZBMKA-UHFFFAOYSA-N
XLogP3.07
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710909
1-(3-ethylpyrrolidin-3-yl)nonan-1-one
CID 116570178
1-(3-methylpiperidin-3-yl)heptan-1-one
CID 116569464
1-(4-ethylpiperidin-4-yl)octan-1-one
CID 116567975
2-ethylhexyl 3-(trifluoromethyl)pyrrolidine-3-carboxylate
CID 63708179
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)pyrrolidin-3-yl]propan-1-one
CID 116572753
N-(3-methylpyrrolidin-3-yl)decanamide
CID 107422812
1-(4-methylpiperidin-4-yl)pentan-1-one
CID 116567515
N-propyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 63710571
1-(3-propylpiperidin-3-yl)heptan-1-one
CID 116569742
N-(2-hydroxy-2-methylpentyl)-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 106292003
N-[(2,2,3,3-tetramethylcyclopropyl)methyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 79362855

Frequently Asked Questions

What is the IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one?
The IUPAC name of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one (CID 116572874) is 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one.
What is the SMILES notation for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one?
The canonical SMILES for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one is CCCCCCC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one?
The InChIKey is WEIYQKGVGZBMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3NO/c1-2-3-4-5-6-10(17)11(12(13,14)15)7-8-16-9-11/h16H,2-9H2,1H3.
What are the key properties of 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one?
1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one has a molecular weight of 251.29 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(trifluoromethyl)pyrrolidin-3-yl]heptan-1-one is sourced from PubChem (CID 116572874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).