[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium

C17H21F6N2O3+ — CID 3355

IUPAC[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium
SMILESO=C([NH2+]CC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1
InChIKeyDJBNUMBKLMJRSA-UHFFFAOYSA-O
MW415.35 g/mol
LogP2.41
Rot. Bonds7

About [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium

[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium (PubChem CID 3355) has the molecular formula C17H21F6N2O3+ and a molecular weight of 415.35 g/mol. Its IUPAC name is [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium.

Molecular Properties

Compound Name[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium
PubChem CID3355
Molecular FormulaC17H21F6N2O3+
Molecular Weight415.35 g/mol
Exact Mass415.15
IUPAC Name[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium
SMILESO=C([NH2+]CC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1
InChIKeyDJBNUMBKLMJRSA-UHFFFAOYSA-O
XLogP2.41
TPSA64.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.35
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium?
The IUPAC name of [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium (CID 3355) is [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium.
What is the SMILES notation for [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium?
The canonical SMILES for [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium is O=C([NH2+]CC1CCCCN1)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium?
The InChIKey is DJBNUMBKLMJRSA-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H20F6N2O3/c18-16(19,20)9-27-12-4-5-14(28-10-17(21,22)23)13(7-12)15(26)25-8-11-3-1-2-6-24-11/h4-5,7,11,24H,1-3,6,8-10H2,(H,25,26)/p+1.
What are the key properties of [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium?
[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium has a molecular weight of 415.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,5-bis(2,2,2-trifluoroethoxy)benzoyl]-(piperidin-2-ylmethyl)azanium is sourced from PubChem (CID 3355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).