2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine

C11H14F3NO2 — CID 70589172

IUPAC2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
SMILESCOc1ccc(C(CN)C(F)(F)F)cc1OC
InChIInChI=1S/C11H14F3NO2/c1-16-9-4-3-7(5-10(9)17-2)8(6-15)11(12,13)14/h3-5,8H,6,15H2,1-2H3
InChIKeyKBLIBWQKVAGTTE-UHFFFAOYSA-N
MW249.23 g/mol
LogP2.31
Rot. Bonds4

About 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine

2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine (PubChem CID 70589172) has the molecular formula C11H14F3NO2 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
PubChem CID70589172
Molecular FormulaC11H14F3NO2
Molecular Weight249.23 g/mol
Exact Mass249.10
IUPAC Name2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
SMILESCOc1ccc(C(CN)C(F)(F)F)cc1OC
InChIInChI=1S/C11H14F3NO2/c1-16-9-4-3-7(5-10(9)17-2)8(6-15)11(12,13)14/h3-5,8H,6,15H2,1-2H3
InChIKeyKBLIBWQKVAGTTE-UHFFFAOYSA-N
XLogP2.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,3-trifluoro-2-(5-fluoro-2-methoxyphenyl)propan-1-amine
CID 82534391
(1R)-2-amino-1-(3,4-dimethoxyphenyl)ethanol;hydrochloride
CID 163203583
(1S)-1-(3,4-dimethoxyphenyl)-3-fluoropropan-1-amine
CID 171218870
(2S,3S)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171162207
(2R,3R)-3-amino-3-(3,4-dimethoxyphenyl)-1,1,1-trifluoropropan-2-ol
CID 171160776
3-(3,4-dimethoxyphenyl)-5,5,5-trifluoropentan-1-amine
CID 82534545
2-(3,4-difluorophenyl)-3,3,3-trifluoropropan-1-amine
CID 82534396
(2R)-3-amino-2-(3,4-dimethoxyphenyl)propan-1-ol
CID 95441222
(1R,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237871
(1S,3R)-3-amino-1-(3,4-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237565
(1S)-1-(3,4-dimethoxyphenyl)-2,2-difluoroethanamine
CID 28973213
1,3-bis(3,4-dimethoxyphenyl)propane-1,3-diamine
CID 14816116

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine (CID 70589172) is 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine is COc1ccc(C(CN)C(F)(F)F)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine?
The InChIKey is KBLIBWQKVAGTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO2/c1-16-9-4-3-7(5-10(9)17-2)8(6-15)11(12,13)14/h3-5,8H,6,15H2,1-2H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine?
2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine has a molecular weight of 249.23 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine is sourced from PubChem (CID 70589172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).