1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine

C12H13F6NO2 — CID 103312157

IUPAC1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
SMILESCOc1cc(OC)cc(C(N)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO2/c1-20-7-3-6(4-8(5-7)21-2)9(19)10(11(13,14)15)12(16,17)18/h3-5,9-10H,19H2,1-2H3
InChIKeyVDHVYEXUELUWBH-UHFFFAOYSA-N
MW317.23 g/mol
LogP3.44
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine

1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine (PubChem CID 103312157) has the molecular formula C12H13F6NO2 and a molecular weight of 317.23 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
PubChem CID103312157
Molecular FormulaC12H13F6NO2
Molecular Weight317.23 g/mol
Exact Mass317.09
IUPAC Name1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
SMILESCOc1cc(OC)cc(C(N)C(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C12H13F6NO2/c1-20-7-3-6(4-8(5-7)21-2)9(19)10(11(13,14)15)12(16,17)18/h3-5,9-10H,19H2,1-2H3
InChIKeyVDHVYEXUELUWBH-UHFFFAOYSA-N
XLogP3.44
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.23
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171160857
(1S,3S)-3-amino-1-(3,5-dimethoxyphenyl)-4,4,4-trifluorobutan-1-ol;hydrochloride
CID 171237267
(1R)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171199679
(1S)-1-(3,5-dimethoxyphenyl)-2-methylbutan-1-amine;hydrochloride
CID 171219207
(3R)-3-amino-3-(3,5-dimethoxyphenyl)-2,2-difluoropropan-1-ol
CID 171239433
(1R,2S)-1-amino-1-(3,5-dimethoxyphenyl)pentan-2-ol;hydrochloride
CID 171160851
[2-chloro-1-(3,5-dimethoxyphenyl)-2,2-difluoroethyl]hydrazine
CID 105265581
[1-(3,5-dimethoxyphenyl)-2,2-difluoroethyl]hydrazine
CID 105265210
(1R)-2,2,2-trifluoro-1-(2,4,6-trimethoxyphenyl)ethanamine;hydrochloride
CID 171239954
3-(difluoromethyl)-5-methoxybenzonitrile
CID 68719258
3,3,3-trifluoro-1-(3-methylphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311689
3,3,3-trifluoro-1-(2-methoxyphenyl)-2-(trifluoromethyl)propan-1-amine
CID 103311703

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine (CID 103312157) is 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine is COc1cc(OC)cc(C(N)C(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
The InChIKey is VDHVYEXUELUWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F6NO2/c1-20-7-3-6(4-8(5-7)21-2)9(19)10(11(13,14)15)12(16,17)18/h3-5,9-10H,19H2,1-2H3.
What are the key properties of 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine?
1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine has a molecular weight of 317.23 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine is sourced from PubChem (CID 103312157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).