N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine

C13H19F2NO3 — CID 80604341

IUPACN-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine
SMILESCCNC(c1c(OC)cc(OC)cc1OC)C(F)F
InChIInChI=1S/C13H19F2NO3/c1-5-16-12(13(14)15)11-9(18-3)6-8(17-2)7-10(11)19-4/h6-7,12-13,16H,5H2,1-4H3
InChIKeyVRBYFVVRDQXCIX-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.63
Rot. Bonds7

About N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine

N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine (PubChem CID 80604341) has the molecular formula C13H19F2NO3 and a molecular weight of 275.30 g/mol. Its IUPAC name is N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine
PubChem CID80604341
Molecular FormulaC13H19F2NO3
Molecular Weight275.30 g/mol
Exact Mass275.13
IUPAC NameN-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine
SMILESCCNC(c1c(OC)cc(OC)cc1OC)C(F)F
InChIInChI=1S/C13H19F2NO3/c1-5-16-12(13(14)15)11-9(18-3)6-8(17-2)7-10(11)19-4/h6-7,12-13,16H,5H2,1-4H3
InChIKeyVRBYFVVRDQXCIX-UHFFFAOYSA-N
XLogP2.63
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine
CID 43490262
N-ethyl-2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanamine
CID 43490252
(1R)-2-methyl-1-(2,4,6-trimethoxyphenyl)butan-1-amine;hydrochloride
CID 171201061
N-[(2-methylcyclopropyl)-(2,4,6-trimethoxyphenyl)methyl]ethanamine
CID 43490270
2-(1-bromopropyl)-1,3,5-trimethoxybenzene
CID 61098697
1-(2,3-dimethoxyphenyl)-N-ethyl-2,2-difluoroethanamine
CID 80605401
N-ethyl-1-(2-fluoro-4,5-dimethoxyphenyl)-2-methylpropan-1-amine
CID 62865686
2-methyl-1-(2,4,6-trimethoxyphenyl)propane-1,3-diamine
CID 116933123
1-(2,5-dimethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43489495
(1S)-3,3-difluoro-1-(2,4,6-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171312905
(1R)-1-(2,4,6-trimethoxyphenyl)pentan-1-amine;hydrochloride
CID 171201038
1-(2,4-dimethoxyphenyl)-2-ethoxy-N-ethylbutan-1-amine
CID 116717031

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine?
The IUPAC name of N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine (CID 80604341) is N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine.
What is the SMILES notation for N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine?
The canonical SMILES for N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine is CCNC(c1c(OC)cc(OC)cc1OC)C(F)F.
What is the InChIKey of N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine?
The InChIKey is VRBYFVVRDQXCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO3/c1-5-16-12(13(14)15)11-9(18-3)6-8(17-2)7-10(11)19-4/h6-7,12-13,16H,5H2,1-4H3.
What are the key properties of N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine?
N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine has a molecular weight of 275.30 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2,2-difluoro-1-(2,4,6-trimethoxyphenyl)ethanamine is sourced from PubChem (CID 80604341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).