2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine

C9H17ClF3NO — CID 63387581

IUPAC2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
SMILESCC(Cl)CN(C)CCCOCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-8(10)6-14(2)4-3-5-15-7-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyGNLCKJDCZZZRDM-UHFFFAOYSA-N
MW247.69 g/mol
LogP2.51
Rot. Bonds7

About 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine

2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine (PubChem CID 63387581) has the molecular formula C9H17ClF3NO and a molecular weight of 247.69 g/mol. Its IUPAC name is 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
PubChem CID63387581
Molecular FormulaC9H17ClF3NO
Molecular Weight247.69 g/mol
Exact Mass247.10
IUPAC Name2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine
SMILESCC(Cl)CN(C)CCCOCC(F)(F)F
InChIInChI=1S/C9H17ClF3NO/c1-8(10)6-14(2)4-3-5-15-7-9(11,12)13/h8H,3-7H2,1-2H3
InChIKeyGNLCKJDCZZZRDM-UHFFFAOYSA-N
XLogP2.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.69
LogP ≤ 52.51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine?
The IUPAC name of 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine (CID 63387581) is 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine.
What is the SMILES notation for 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine?
The canonical SMILES for 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine is CC(Cl)CN(C)CCCOCC(F)(F)F.
What is the InChIKey of 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine?
The InChIKey is GNLCKJDCZZZRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17ClF3NO/c1-8(10)6-14(2)4-3-5-15-7-9(11,12)13/h8H,3-7H2,1-2H3.
What are the key properties of 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine?
2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine has a molecular weight of 247.69 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-N-[3-(2,2,2-trifluoroethoxy)propyl]propan-1-amine is sourced from PubChem (CID 63387581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).