N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride

C8H14ClF3N2O — CID 87890415

IUPACN-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride
SMILESCl.O=C(NCCCC1CNC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O.ClH/c9-8(10,11)7(14)13-3-1-2-6-4-12-5-6;/h6,12H,1-5H2,(H,13,14);1H
InChIKeyMKQHCELEUBNUPW-UHFFFAOYSA-N
MW246.66 g/mol
LogP1.09
Rot. Bonds4

About N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride

N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride (PubChem CID 87890415) has the molecular formula C8H14ClF3N2O and a molecular weight of 246.66 g/mol. Its IUPAC name is N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride
PubChem CID87890415
Molecular FormulaC8H14ClF3N2O
Molecular Weight246.66 g/mol
Exact Mass246.07
IUPAC NameN-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride
SMILESCl.O=C(NCCCC1CNC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2O.ClH/c9-8(10,11)7(14)13-3-1-2-6-4-12-5-6;/h6,12H,1-5H2,(H,13,14);1H
InChIKeyMKQHCELEUBNUPW-UHFFFAOYSA-N
XLogP1.09
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride?
The IUPAC name of N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride (CID 87890415) is N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride.
What is the SMILES notation for N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride?
The canonical SMILES for N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride is Cl.O=C(NCCCC1CNC1)C(F)(F)F.
What is the InChIKey of N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride?
The InChIKey is MKQHCELEUBNUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O.ClH/c9-8(10,11)7(14)13-3-1-2-6-4-12-5-6;/h6,12H,1-5H2,(H,13,14);1H.
What are the key properties of N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride?
N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride has a molecular weight of 246.66 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azetidin-3-yl)propyl]-2,2,2-trifluoroacetamide;hydrochloride is sourced from PubChem (CID 87890415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).