1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

C13H17F2NO2 — CID 54907301

IUPAC1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-9(10-2-3-12(14)13(15)6-10)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3
InChIKeyQVORAUYXYBCMQJ-UHFFFAOYSA-N
MW257.28 g/mol
LogP2.03
Rot. Bonds4

About 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine

1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (PubChem CID 54907301) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
PubChem CID54907301
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
SMILESCC(NCC1COCCO1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-9(10-2-3-12(14)13(15)6-10)16-7-11-8-17-4-5-18-11/h2-3,6,9,11,16H,4-5,7-8H2,1H3
InChIKeyQVORAUYXYBCMQJ-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 ≤ 500257.28
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dichlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907448
1-(3-chlorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907396
N-(1,4-dioxan-2-ylmethyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 61024592
5-[1-(1,4-dioxan-2-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 61024867
N-(1,4-dioxan-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 54907826
1-(2,4-dichloro-5-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 54907786
3-[1-(1,4-dioxan-2-ylmethylamino)ethyl]benzonitrile
CID 54907263
1-(2-bromo-4-fluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 113260327
1-(3,4-difluorophenyl)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)ethanamine
CID 62065619
1-(3,4-difluorophenyl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 103983538
N-(cyclohexylmethyl)-1-(3,4-difluorophenyl)ethanamine
CID 43216007
1-(3,4-difluorophenyl)-N-[(4-methylcyclohexyl)methyl]ethanamine
CID 55192396

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine (CID 54907301) is 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is CC(NCC1COCCO1)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
The InChIKey is QVORAUYXYBCMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-9(10-2-3-12(14)13(15)6-10)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-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine?
1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine has a molecular weight of 257.28 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 1-(3,4-difluorophenyl)-N-(1,4-dioxan-2-ylmethyl)ethanamine is sourced from PubChem (CID 54907301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).