1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine

C13H15F4NO2 — CID 107291816

IUPAC1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNC(c1ccc(F)c(C(F)(F)F)c1)C1COCCO1
InChIInChI=1S/C13H15F4NO2/c1-18-12(11-7-19-4-5-20-11)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6,11-12,18H,4-5,7H2,1H3
InChIKeyVYVYUMHQDNJLCZ-UHFFFAOYSA-N
MW293.26 g/mol
LogP2.52
Rot. Bonds3

About 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine

1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine (PubChem CID 107291816) has the molecular formula C13H15F4NO2 and a molecular weight of 293.26 g/mol. Its IUPAC name is 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
PubChem CID107291816
Molecular FormulaC13H15F4NO2
Molecular Weight293.26 g/mol
Exact Mass293.10
IUPAC Name1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
SMILESCNC(c1ccc(F)c(C(F)(F)F)c1)C1COCCO1
InChIInChI=1S/C13H15F4NO2/c1-18-12(11-7-19-4-5-20-11)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6,11-12,18H,4-5,7H2,1H3
InChIKeyVYVYUMHQDNJLCZ-UHFFFAOYSA-N
XLogP2.52
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.26
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,4-dioxan-2-yl)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107291492
1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-4-yl)methanamine
CID 115855875
1-(2,4-difluorophenyl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 55120045
1-(1,4-dioxan-2-yl)-1-(4-methoxy-3-methylphenyl)-N-methylmethanamine
CID 62800276
1-(4-cyclopropyloxyphenyl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 105051615
1-(1,4-dioxan-2-yl)-1-(2-fluoro-4-methoxyphenyl)-N-methylmethanamine
CID 55119570
6-[1,4-dioxan-2-yl(methylamino)methyl]-1,4-dihydroquinoxaline-2,3-dione
CID 62797975
1-(4-butan-2-ylphenyl)-1-(1,4-dioxan-2-yl)-N-methylmethanamine
CID 62800261
[[4-fluoro-3-(trifluoromethyl)phenyl]-(oxan-3-yl)methyl]hydrazine
CID 107139797
1-[3-fluoro-4-(trifluoromethyl)phenyl]-N-methyl-1-(oxan-3-yl)methanamine
CID 107289018
N-[(3-bromo-4-fluorophenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 79747032
1-(3-ethylcyclopentyl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine
CID 107289041

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine?
The IUPAC name of 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine (CID 107291816) is 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine.
What is the SMILES notation for 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine?
The canonical SMILES for 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine is CNC(c1ccc(F)c(C(F)(F)F)c1)C1COCCO1.
What is the InChIKey of 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine?
The InChIKey is VYVYUMHQDNJLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F4NO2/c1-18-12(11-7-19-4-5-20-11)8-2-3-10(14)9(6-8)13(15,16)17/h2-3,6,11-12,18H,4-5,7H2,1H3.
What are the key properties of 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine?
1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine has a molecular weight of 293.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-dioxan-2-yl)-1-[4-fluoro-3-(trifluoromethyl)phenyl]-N-methylmethanamine is sourced from PubChem (CID 107291816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).