3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one

C13H22F3NO — CID 114201585

IUPAC3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one
SMILESCC(C)CC(C)CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H22F3NO/c1-9(2)6-10(3)7-11(18)12(13(14,15)16)4-5-17-8-12/h9-10,17H,4-8H2,1-3H3
InChIKeyVPWKNSFPTZRXPA-UHFFFAOYSA-N
MW265.32 g/mol
LogP3.17
Rot. Bonds5

About 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one

3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one (PubChem CID 114201585) has the molecular formula C13H22F3NO and a molecular weight of 265.32 g/mol. Its IUPAC name is 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one.

Molecular Properties

Compound Name3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one
PubChem CID114201585
Molecular FormulaC13H22F3NO
Molecular Weight265.32 g/mol
Exact Mass265.17
IUPAC Name3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one
SMILESCC(C)CC(C)CC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H22F3NO/c1-9(2)6-10(3)7-11(18)12(13(14,15)16)4-5-17-8-12/h9-10,17H,4-8H2,1-3H3
InChIKeyVPWKNSFPTZRXPA-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one?
The IUPAC name of 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one (CID 114201585) is 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one.
What is the SMILES notation for 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one?
The canonical SMILES for 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one is CC(C)CC(C)CC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one?
The InChIKey is VPWKNSFPTZRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO/c1-9(2)6-10(3)7-11(18)12(13(14,15)16)4-5-17-8-12/h9-10,17H,4-8H2,1-3H3.
What are the key properties of 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one?
3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one has a molecular weight of 265.32 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-[3-(trifluoromethyl)pyrrolidin-3-yl]hexan-1-one is sourced from PubChem (CID 114201585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).