1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

C13H17BrFNO2 — CID 113260327

IUPAC1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-9(12-3-2-10(15)6-13(12)14)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3
InChIKeyHTYNDMGAUKOLBV-UHFFFAOYSA-N
MW318.19 g/mol
LogP2.65
Rot. Bonds4

About 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (PubChem CID 113260327) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
PubChem CID113260327
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC Name1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1ccc(F)cc1Br
InChIInChI=1S/C13H17BrFNO2/c1-9(12-3-2-10(15)6-13(12)14)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3
InChIKeyHTYNDMGAUKOLBV-UHFFFAOYSA-N
XLogP2.65
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-fluorophenyl)-N-[(4-methylmorpholin-2-yl)methyl]ethanamine
CID 103901638
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907786
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907301
1-(2,5-dimethoxyphenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 61023281
5-fluoro-2-[1-(oxolan-2-ylmethylamino)ethyl]phenol
CID 63066355
1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
5-fluoro-2-[1-(oxan-2-ylmethylamino)ethyl]phenol
CID 55146692
1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396
(1S)-1-(2,4-difluorophenyl)-N-[[(2R)-4-methylmorpholin-2-yl]methyl]ethanamine
CID 95291844
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592
1-(1,3-dimethylpyrazol-4-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 65197124
N-(1,4-dioxan-2-ylmethyl)-1-(2-methylpyrazol-3-yl)ethanamine
CID 106757647

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (CID 113260327) is 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is CC(NCC1COCCO1)c1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The InChIKey is HTYNDMGAUKOLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-9(12-3-2-10(15)6-13(12)14)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine has a molecular weight of 318.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 113260327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).