2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine

C7H13ClF3NO — CID 63387449

IUPAC2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCOCC(Cl)CN(C)CC(F)(F)F
InChIInChI=1S/C7H13ClF3NO/c1-12(5-7(9,10)11)3-6(8)4-13-2/h6H,3-5H2,1-2H3
InChIKeyARWIKNQTYHKOOJ-UHFFFAOYSA-N
MW219.63 g/mol
LogP1.73
Rot. Bonds5

About 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine

2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine (PubChem CID 63387449) has the molecular formula C7H13ClF3NO and a molecular weight of 219.63 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
PubChem CID63387449
Molecular FormulaC7H13ClF3NO
Molecular Weight219.63 g/mol
Exact Mass219.06
IUPAC Name2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine
SMILESCOCC(Cl)CN(C)CC(F)(F)F
InChIInChI=1S/C7H13ClF3NO/c1-12(5-7(9,10)11)3-6(8)4-13-2/h6H,3-5H2,1-2H3
InChIKeyARWIKNQTYHKOOJ-UHFFFAOYSA-N
XLogP1.73
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.63
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine 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-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The IUPAC name of 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine (CID 63387449) is 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine.
What is the SMILES notation for 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The canonical SMILES for 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine is COCC(Cl)CN(C)CC(F)(F)F.
What is the InChIKey of 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
The InChIKey is ARWIKNQTYHKOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClF3NO/c1-12(5-7(9,10)11)3-6(8)4-13-2/h6H,3-5H2,1-2H3.
What are the key properties of 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine?
2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine has a molecular weight of 219.63 g/mol, XLogP of 1.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-methyl-N-(2,2,2-trifluoroethyl)propan-1-amine is sourced from PubChem (CID 63387449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).