N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

C12H15F2NO2 — CID 61024974

IUPACN-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESFc1cccc(CNCC2COCCO2)c1F
InChIInChI=1S/C12H15F2NO2/c13-11-3-1-2-9(12(11)14)6-15-7-10-8-16-4-5-17-10/h1-3,10,15H,4-8H2
InChIKeyFJZQSDMZSQASAY-UHFFFAOYSA-N
MW243.25 g/mol
LogP1.47
Rot. Bonds4

About N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine

N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (PubChem CID 61024974) has the molecular formula C12H15F2NO2 and a molecular weight of 243.25 g/mol. Its IUPAC name is N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.

Molecular Properties

Compound NameN-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
PubChem CID61024974
Molecular FormulaC12H15F2NO2
Molecular Weight243.25 g/mol
Exact Mass243.11
IUPAC NameN-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
SMILESFc1cccc(CNCC2COCCO2)c1F
InChIInChI=1S/C12H15F2NO2/c13-11-3-1-2-9(12(11)14)6-15-7-10-8-16-4-5-17-10/h1-3,10,15H,4-8H2
InChIKeyFJZQSDMZSQASAY-UHFFFAOYSA-N
XLogP1.47
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.25
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dioxan-2-yl)-N-[(2-fluoro-3-methoxyphenyl)methyl]methanamine
CID 113453529
N-[(5-chloro-2-fluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 115761843
N-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethyl)-1-(1,4-dioxan-2-yl)methanamine
CID 60962426
1-cyclopropyl-N-[(2,3-difluorophenyl)methyl]methanamine
CID 43658793
4-[(1,4-dioxan-2-ylmethylamino)methyl]benzene-1,3-diol
CID 54907352
N-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 64509045
1-(1,4-dioxan-2-yl)-N-[(4-iodophenyl)methyl]methanamine
CID 65477569
N-[(3-chlorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine
CID 60961630
2-[2-[(1,4-dioxan-2-ylmethylamino)methyl]phenoxy]acetonitrile
CID 54908924
1-(1,4-dioxan-2-yl)-N-(1H-pyrrol-3-ylmethyl)methanamine
CID 66408972
1-(1,4-dioxan-2-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 55080860
1-(1,4-dioxan-2-yl)-N-(pyridin-2-ylmethyl)methanamine
CID 60960687

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The IUPAC name of N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine (CID 61024974) is N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine.
What is the SMILES notation for N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The canonical SMILES for N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is Fc1cccc(CNCC2COCCO2)c1F.
What is the InChIKey of N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
The InChIKey is FJZQSDMZSQASAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO2/c13-11-3-1-2-9(12(11)14)6-15-7-10-8-16-4-5-17-10/h1-3,10,15H,4-8H2.
What are the key properties of N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine?
N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine has a molecular weight of 243.25 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-difluorophenyl)methyl]-1-(1,4-dioxan-2-yl)methanamine is sourced from PubChem (CID 61024974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).