2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride

C14H18ClF3N2O2 — CID 87187234

IUPAC2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride
SMILESCl.NC(C=O)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)10-2-1-3-12(8-10)21-11-4-6-19(7-5-11)13(18)9-20;/h1-3,8-9,11,13H,4-7,18H2;1H
InChIKeyCLAMFZSBOPEEGJ-UHFFFAOYSA-N
MW338.76 g/mol
LogP2.45
Rot. Bonds4

About 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride

2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride (PubChem CID 87187234) has the molecular formula C14H18ClF3N2O2 and a molecular weight of 338.76 g/mol. Its IUPAC name is 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride.

Molecular Properties

Compound Name2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride
PubChem CID87187234
Molecular FormulaC14H18ClF3N2O2
Molecular Weight338.76 g/mol
Exact Mass338.10
IUPAC Name2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride
SMILESCl.NC(C=O)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)10-2-1-3-12(8-10)21-11-4-6-19(7-5-11)13(18)9-20;/h1-3,8-9,11,13H,4-7,18H2;1H
InChIKeyCLAMFZSBOPEEGJ-UHFFFAOYSA-N
XLogP2.45
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.76
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride?
The IUPAC name of 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride (CID 87187234) is 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride.
What is the SMILES notation for 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride?
The canonical SMILES for 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride is Cl.NC(C=O)N1CCC(Oc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride?
The InChIKey is CLAMFZSBOPEEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O2.ClH/c15-14(16,17)10-2-1-3-12(8-10)21-11-4-6-19(7-5-11)13(18)9-20;/h1-3,8-9,11,13H,4-7,18H2;1H.
What are the key properties of 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride?
2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride has a molecular weight of 338.76 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[4-[3-(trifluoromethyl)phenoxy]piperidin-1-yl]acetaldehyde;hydrochloride is sourced from PubChem (CID 87187234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).