2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride

C13H17ClFNO — CID 172875702

IUPAC2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C2(NC)CCCCC2=O)c(F)c1[2H]
InChIInChI=1S/C13H16FNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/i2D,3D,6D,7D;
InChIKeyFQOFLBNEXJTBJE-SJSMECCZSA-N
MW261.76 g/mol
LogP2.81
Rot. Bonds2

About 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride

2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride (PubChem CID 172875702) has the molecular formula C13H17ClFNO and a molecular weight of 261.76 g/mol. Its IUPAC name is 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride.

Molecular Properties

Compound Name2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride
PubChem CID172875702
Molecular FormulaC13H17ClFNO
Molecular Weight261.76 g/mol
Exact Mass261.12
IUPAC Name2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride
SMILESCl.[2H]c1c([2H])c([2H])c(C2(NC)CCCCC2=O)c(F)c1[2H]
InChIInChI=1S/C13H16FNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/i2D,3D,6D,7D;
InChIKeyFQOFLBNEXJTBJE-SJSMECCZSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.76
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride?
The IUPAC name of 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride (CID 172875702) is 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride.
What is the SMILES notation for 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride?
The canonical SMILES for 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride is Cl.[2H]c1c([2H])c([2H])c(C2(NC)CCCCC2=O)c(F)c1[2H].
What is the InChIKey of 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride?
The InChIKey is FQOFLBNEXJTBJE-SJSMECCZSA-N. The full InChI is InChI=1S/C13H16FNO.ClH/c1-15-13(9-5-4-8-12(13)16)10-6-2-3-7-11(10)14;/h2-3,6-7,15H,4-5,8-9H2,1H3;1H/i2D,3D,6D,7D;.
What are the key properties of 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride?
2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride has a molecular weight of 261.76 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylamino)-2-(2,3,4,5-tetradeuterio-6-fluorophenyl)cyclohexan-1-one;hydrochloride is sourced from PubChem (CID 172875702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).