N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine

C9H17ClF3NO — CID 107488927

IUPACN-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCOCCCCN(CCCl)CC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-15-7-3-2-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3
InChIKeyQSNYMMQKJVTWNX-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.52
Rot. Bonds8

About N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine

N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine (PubChem CID 107488927) has the molecular formula C9H17ClF3NO and a molecular weight of 247.69 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
PubChem CID107488927
Molecular FormulaC9H17ClF3NO
Molecular Weight247.69 g/mol
Exact Mass247.10
IUPAC NameN-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine
SMILESCOCCCCN(CCCl)CC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-15-7-3-2-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3
InChIKeyQSNYMMQKJVTWNX-UHFFFAOYSA-N
XLogP2.52
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-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 N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine (CID 107488927) is N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine is COCCCCN(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
The InChIKey is QSNYMMQKJVTWNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO/c1-15-7-3-2-5-14(6-4-10)8-9(11,12)13/h2-8H2,1H3.
What are the key properties of N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine?
N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine has a molecular weight of 247.69 g/mol, XLogP of 2.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-methoxy-N-(2,2,2-trifluoroethyl)butan-1-amine is sourced from PubChem (CID 107488927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).