2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine

C13H17ClFNO2 — CID 103043343

IUPAC2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)C1COCCO1
InChIInChI=1S/C13H17ClFNO2/c1-16-12(13-8-17-4-5-18-13)7-9-2-3-11(15)10(14)6-9/h2-3,6,12-13,16H,4-5,7-8H2,1H3
InChIKeyMLFAAVBVIIKFBA-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.03
Rot. Bonds4

About 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine

2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine (PubChem CID 103043343) has the molecular formula C13H17ClFNO2 and a molecular weight of 273.73 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
PubChem CID103043343
Molecular FormulaC13H17ClFNO2
Molecular Weight273.73 g/mol
Exact Mass273.09
IUPAC Name2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine
SMILESCNC(Cc1ccc(F)c(Cl)c1)C1COCCO1
InChIInChI=1S/C13H17ClFNO2/c1-16-12(13-8-17-4-5-18-13)7-9-2-3-11(15)10(14)6-9/h2-3,6,12-13,16H,4-5,7-8H2,1H3
InChIKeyMLFAAVBVIIKFBA-UHFFFAOYSA-N
XLogP2.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine (CID 103043343) is 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine is CNC(Cc1ccc(F)c(Cl)c1)C1COCCO1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
The InChIKey is MLFAAVBVIIKFBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFNO2/c1-16-12(13-8-17-4-5-18-13)7-9-2-3-11(15)10(14)6-9/h2-3,6,12-13,16H,4-5,7-8H2,1H3.
What are the key properties of 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine?
2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine has a molecular weight of 273.73 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-fluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylethanamine is sourced from PubChem (CID 103043343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).