5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one

C15H27F3N2O — CID 178108553

IUPAC5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one
SMILESCC(CCCC(=O)N1CCCC1)N(C)CCCC(F)(F)F
InChIInChI=1S/C15H27F3N2O/c1-13(19(2)10-6-9-15(16,17)18)7-5-8-14(21)20-11-3-4-12-20/h13H,3-12H2,1-2H3
InChIKeyGAKOBFBDUDHTJZ-UHFFFAOYSA-N
MW308.39 g/mol
LogP3.44
Rot. Bonds8

About 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one

5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one (PubChem CID 178108553) has the molecular formula C15H27F3N2O and a molecular weight of 308.39 g/mol. Its IUPAC name is 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one.

Molecular Properties

Compound Name5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one
PubChem CID178108553
Molecular FormulaC15H27F3N2O
Molecular Weight308.39 g/mol
Exact Mass308.21
IUPAC Name5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one
SMILESCC(CCCC(=O)N1CCCC1)N(C)CCCC(F)(F)F
InChIInChI=1S/C15H27F3N2O/c1-13(19(2)10-6-9-15(16,17)18)7-5-8-14(21)20-11-3-4-12-20/h13H,3-12H2,1-2H3
InChIKeyGAKOBFBDUDHTJZ-UHFFFAOYSA-N
XLogP3.44
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.39
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one?
The IUPAC name of 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one (CID 178108553) is 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one.
What is the SMILES notation for 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one?
The canonical SMILES for 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one is CC(CCCC(=O)N1CCCC1)N(C)CCCC(F)(F)F.
What is the InChIKey of 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one?
The InChIKey is GAKOBFBDUDHTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N2O/c1-13(19(2)10-6-9-15(16,17)18)7-5-8-14(21)20-11-3-4-12-20/h13H,3-12H2,1-2H3.
What are the key properties of 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one?
5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one has a molecular weight of 308.39 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[methyl(4,4,4-trifluorobutyl)amino]-1-pyrrolidin-1-ylhexan-1-one is sourced from PubChem (CID 178108553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).