N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

C16H18F6N2O3 — CID 19432898

IUPACN-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNC(Cc2ccccc2)C1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O.C2HF3O2/c15-14(16,17)13(20)19-11-6-7-18-12(9-11)8-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12,18H,6-9H2,(H,19,20);(H,6,7)
InChIKeySVZJUQMWWXRFTJ-UHFFFAOYSA-N
MW400.32 g/mol
LogP2.66
Rot. Bonds3

About N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid

N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (PubChem CID 19432898) has the molecular formula C16H18F6N2O3 and a molecular weight of 400.32 g/mol. Its IUPAC name is N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
PubChem CID19432898
Molecular FormulaC16H18F6N2O3
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC NameN-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCNC(Cc2ccccc2)C1)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C14H17F3N2O.C2HF3O2/c15-14(16,17)13(20)19-11-6-7-18-12(9-11)8-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12,18H,6-9H2,(H,19,20);(H,6,7)
InChIKeySVZJUQMWWXRFTJ-UHFFFAOYSA-N
XLogP2.66
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid (CID 19432898) is N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is O=C(NC1CCNC(Cc2ccccc2)C1)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is SVZJUQMWWXRFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O.C2HF3O2/c15-14(16,17)13(20)19-11-6-7-18-12(9-11)8-10-4-2-1-3-5-10;3-2(4,5)1(6)7/h1-5,11-12,18H,6-9H2,(H,19,20);(H,6,7).
What are the key properties of N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid?
N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 400.32 g/mol, XLogP of 2.66, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylpiperidin-4-yl)-2,2,2-trifluoroacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19432898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).