1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine

C12H14F5NO — CID 54880574

IUPAC1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCNC(CC(F)(F)F)c1c(F)cc(OC)cc1F
InChIInChI=1S/C12H14F5NO/c1-3-18-10(6-12(15,16)17)11-8(13)4-7(19-2)5-9(11)14/h4-5,10,18H,3,6H2,1-2H3
InChIKeyWVIJYOKGXFZEMB-UHFFFAOYSA-N
MW283.24 g/mol
LogP3.58
Rot. Bonds5

About 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine

1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine (PubChem CID 54880574) has the molecular formula C12H14F5NO and a molecular weight of 283.24 g/mol. Its IUPAC name is 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
PubChem CID54880574
Molecular FormulaC12H14F5NO
Molecular Weight283.24 g/mol
Exact Mass283.10
IUPAC Name1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
SMILESCCNC(CC(F)(F)F)c1c(F)cc(OC)cc1F
InChIInChI=1S/C12H14F5NO/c1-3-18-10(6-12(15,16)17)11-8(13)4-7(19-2)5-9(11)14/h4-5,10,18H,3,6H2,1-2H3
InChIKeyWVIJYOKGXFZEMB-UHFFFAOYSA-N
XLogP3.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6-difluoro-3-methylphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 82823040
3,3,3-trifluoro-1-(2-fluoro-4-methoxyphenyl)-N-methylpropan-1-amine
CID 43561384
1-(3-bromo-2,6-difluorophenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine
CID 106942324
N-[(2,6-difluoro-4-methoxyphenyl)-(2-methylcyclopropyl)methyl]ethanamine
CID 54880573
N,3-diethyl-1-(2-fluoro-4-methoxyphenyl)pentan-1-amine
CID 82922285
N-ethyl-3,3,3-trifluoro-1-(4-fluorophenyl)propan-1-amine
CID 43488899
1-(2,6-difluoro-4-methoxyphenyl)-2-methyl-N-propylpropan-1-amine
CID 54880458
N-ethyl-2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 43490252
N-[(2,6-difluoro-4-methoxyphenyl)-(3-methylphenyl)methyl]ethanamine
CID 60964653
N-[(5-chlorofuran-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]ethanamine
CID 106684353
N-[(5-bromofuran-2-yl)-(2,6-difluoro-4-methoxyphenyl)methyl]ethanamine
CID 60964485
N-ethyl-4,4,4-trifluoro-1-(4-methoxyphenyl)butan-1-amine
CID 64567410

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine (CID 54880574) is 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine is CCNC(CC(F)(F)F)c1c(F)cc(OC)cc1F.
What is the InChIKey of 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
The InChIKey is WVIJYOKGXFZEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F5NO/c1-3-18-10(6-12(15,16)17)11-8(13)4-7(19-2)5-9(11)14/h4-5,10,18H,3,6H2,1-2H3.
What are the key properties of 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine?
1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine has a molecular weight of 283.24 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluoro-4-methoxyphenyl)-N-ethyl-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 54880574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).