N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride

C15H21Cl2FN2O2 — CID 110188384

IUPACN-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride
SMILESCC(C)Oc1cc(NC(=O)C2CCCC[NH2+]2)c(F)cc1Cl.[Cl-]
InChIInChI=1S/C15H20ClFN2O2.ClH/c1-9(2)21-14-8-13(11(17)7-10(14)16)19-15(20)12-5-3-4-6-18-12;/h7-9,12,18H,3-6H2,1-2H3,(H,19,20);1H
InChIKeyQUZBYMFVUGZVPC-UHFFFAOYSA-N
MW351.25 g/mol
LogP-0.68
Rot. Bonds4

About N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride

N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride (PubChem CID 110188384) has the molecular formula C15H21Cl2FN2O2 and a molecular weight of 351.25 g/mol. Its IUPAC name is N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride.

Molecular Properties

Compound NameN-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride
PubChem CID110188384
Molecular FormulaC15H21Cl2FN2O2
Molecular Weight351.25 g/mol
Exact Mass350.10
IUPAC NameN-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride
SMILESCC(C)Oc1cc(NC(=O)C2CCCC[NH2+]2)c(F)cc1Cl.[Cl-]
InChIInChI=1S/C15H20ClFN2O2.ClH/c1-9(2)21-14-8-13(11(17)7-10(14)16)19-15(20)12-5-3-4-6-18-12;/h7-9,12,18H,3-6H2,1-2H3,(H,19,20);1H
InChIKeyQUZBYMFVUGZVPC-UHFFFAOYSA-N
XLogP-0.68
TPSA54.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.25
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride?
The IUPAC name of N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride (CID 110188384) is N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride.
What is the SMILES notation for N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride?
The canonical SMILES for N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride is CC(C)Oc1cc(NC(=O)C2CCCC[NH2+]2)c(F)cc1Cl.[Cl-].
What is the InChIKey of N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride?
The InChIKey is QUZBYMFVUGZVPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClFN2O2.ClH/c1-9(2)21-14-8-13(11(17)7-10(14)16)19-15(20)12-5-3-4-6-18-12;/h7-9,12,18H,3-6H2,1-2H3,(H,19,20);1H.
What are the key properties of N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride?
N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride has a molecular weight of 351.25 g/mol, XLogP of -0.68, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)piperidin-1-ium-2-carboxamide chloride is sourced from PubChem (CID 110188384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).