2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one

C21H30F3NO — CID 46086783

IUPAC2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H30F3NO/c1-3-5-6-18(4-2)20(26)25-13-11-17(12-14-25)15-16-7-9-19(10-8-16)21(22,23)24/h7-10,17-18H,3-6,11-15H2,1-2H3
InChIKeyADNLNBBNRFWKGS-UHFFFAOYSA-N
MW369.47 g/mol
LogP5.70
Rot. Bonds7

About 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one

2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one (PubChem CID 46086783) has the molecular formula C21H30F3NO and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one.

Molecular Properties

Compound Name2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one
PubChem CID46086783
Molecular FormulaC21H30F3NO
Molecular Weight369.47 g/mol
Exact Mass369.23
IUPAC Name2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one
SMILESCCCCC(CC)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H30F3NO/c1-3-5-6-18(4-2)20(26)25-13-11-17(12-14-25)15-16-7-9-19(10-8-16)21(22,23)24/h7-10,17-18H,3-6,11-15H2,1-2H3
InChIKeyADNLNBBNRFWKGS-UHFFFAOYSA-N
XLogP5.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.47
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 12012176

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one?
The IUPAC name of 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one (CID 46086783) is 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one.
What is the SMILES notation for 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one?
The canonical SMILES for 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one is CCCCC(CC)C(=O)N1CCC(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one?
The InChIKey is ADNLNBBNRFWKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3NO/c1-3-5-6-18(4-2)20(26)25-13-11-17(12-14-25)15-16-7-9-19(10-8-16)21(22,23)24/h7-10,17-18H,3-6,11-15H2,1-2H3.
What are the key properties of 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one?
2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one has a molecular weight of 369.47 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]hexan-1-one is sourced from PubChem (CID 46086783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).