1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine

C14H20F3NO3 — CID 132588707

IUPAC1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine
SMILESCOc1ccc(C(C)(C)C(N)C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C14H20F3NO3/c1-13(2,12(18)14(15,16)17)8-6-7-9(19-3)11(21-5)10(8)20-4/h6-7,12H,18H2,1-5H3
InChIKeyVPILSXWLDCRVAY-UHFFFAOYSA-N
MW307.31 g/mol
LogP2.88
Rot. Bonds5

About 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine

1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine (PubChem CID 132588707) has the molecular formula C14H20F3NO3 and a molecular weight of 307.31 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine
PubChem CID132588707
Molecular FormulaC14H20F3NO3
Molecular Weight307.31 g/mol
Exact Mass307.14
IUPAC Name1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine
SMILESCOc1ccc(C(C)(C)C(N)C(F)(F)F)c(OC)c1OC
InChIInChI=1S/C14H20F3NO3/c1-13(2,12(18)14(15,16)17)8-6-7-9(19-3)11(21-5)10(8)20-4/h6-7,12H,18H2,1-5H3
InChIKeyVPILSXWLDCRVAY-UHFFFAOYSA-N
XLogP2.88
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,4-dimethoxyphenyl)-1,1,1-trifluoro-3-methylbutan-2-amine
CID 132588734
1-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]ethanamine
CID 84706950
1-(4-bromo-2-methylbutan-2-yl)-2,3,4-trimethoxybenzene
CID 79837541
(1S)-3,3,3-trifluoro-1-(2,3,4-trimethoxyphenyl)propan-1-amine;hydrochloride
CID 171219378
3-methyl-3-(2,3,4-trimethoxyphenyl)butan-1-ol
CID 79837719
2-amino-2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]acetic acid
CID 117447457
(1S)-1-(2,3-dimethoxyphenyl)-2,2,2-trifluoroethanamine
CID 66510258
(1R)-2,2,2-trifluoro-1-(4-methoxynaphthalen-1-yl)ethanamine
CID 29081387
methyl 2-[2,3-dimethoxy-6-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117474610
2-(3-bromo-2,4-dimethoxyphenyl)-2-fluoro-3,3-dimethylbutan-1-amine
CID 103524210
1-(2,3-dimethoxyphenyl)-3,3,3-trifluoropropan-1-amine
CID 112693542
2,2-dimethoxy-2-(2,3,4-trimethoxyphenyl)acetonitrile
CID 70447314

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine (CID 132588707) is 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine is COc1ccc(C(C)(C)C(N)C(F)(F)F)c(OC)c1OC.
What is the InChIKey of 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine?
The InChIKey is VPILSXWLDCRVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F3NO3/c1-13(2,12(18)14(15,16)17)8-6-7-9(19-3)11(21-5)10(8)20-4/h6-7,12H,18H2,1-5H3.
What are the key properties of 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine?
1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine has a molecular weight of 307.31 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-3-methyl-3-(2,3,4-trimethoxyphenyl)butan-2-amine is sourced from PubChem (CID 132588707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).