2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid

C11H13ClF3NO2 — CID 69302200

IUPAC2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12ClN.C2HF3O2/c1-11-6-5-8-3-2-4-9(10)7-8;3-2(4,5)1(6)7/h2-4,7,11H,5-6H2,1H3;(H,6,7)
InChIKeyUAWAFFLXKFZEFS-UHFFFAOYSA-N
MW283.68 g/mol
LogP2.74
Rot. Bonds3

About 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid

2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid (PubChem CID 69302200) has the molecular formula C11H13ClF3NO2 and a molecular weight of 283.68 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
PubChem CID69302200
Molecular FormulaC11H13ClF3NO2
Molecular Weight283.68 g/mol
Exact Mass283.06
IUPAC Name2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid
SMILESCNCCc1cccc(Cl)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H12ClN.C2HF3O2/c1-11-6-5-8-3-2-4-9(10)7-8;3-2(4,5)1(6)7/h2-4,7,11H,5-6H2,1H3;(H,6,7)
InChIKeyUAWAFFLXKFZEFS-UHFFFAOYSA-N
XLogP2.74
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.68
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid (CID 69302200) is 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid is CNCCc1cccc(Cl)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
The InChIKey is UAWAFFLXKFZEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN.C2HF3O2/c1-11-6-5-8-3-2-4-9(10)7-8;3-2(4,5)1(6)7/h2-4,7,11H,5-6H2,1H3;(H,6,7).
What are the key properties of 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid?
2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid has a molecular weight of 283.68 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-methylethanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69302200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).