1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine

C12H16F3NO3 — CID 132588692

IUPAC1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine
SMILESCOc1cc(OC)c(OC)cc1CC(N)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-17-8-6-10(19-3)9(18-2)4-7(8)5-11(16)12(13,14)15/h4,6,11H,5,16H2,1-3H3
InChIKeyMMBJHFIKVIFEER-UHFFFAOYSA-N
MW279.26 g/mol
LogP2.14
Rot. Bonds5

About 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine

1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine (PubChem CID 132588692) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine
PubChem CID132588692
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine
SMILESCOc1cc(OC)c(OC)cc1CC(N)C(F)(F)F
InChIInChI=1S/C12H16F3NO3/c1-17-8-6-10(19-3)9(18-2)4-7(8)5-11(16)12(13,14)15/h4,6,11H,5,16H2,1-3H3
InChIKeyMMBJHFIKVIFEER-UHFFFAOYSA-N
XLogP2.14
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-amino-3-(2,4,5-trimethoxyphenyl)propan-2-ol
CID 112518377
1-[2,5-dimethoxy-4-(2,2,2-trifluoroethyl)phenyl]propan-2-amine
CID 170143488
4-(4-bromo-2-methoxyphenyl)-1,1,1-trifluorobutan-2-amine
CID 132588811
1,1,1-trifluoro-3-(5-methoxy-1H-indol-3-yl)propan-2-amine
CID 135044105
1-[2,5-dimethoxy-4-(5,5,5-trifluoropentyl)phenyl]propan-2-amine
CID 165123589
1-[4-(3,3-difluorobutyl)-2,5-dimethoxyphenyl]butan-2-amine
CID 176553694
2-amino-3-(2,4,5-trimethoxyphenyl)propanehydrazide
CID 116848669
3-(3-ethoxy-2-methoxyphenyl)-1,1,1-trifluoropropan-2-amine
CID 132588766
1-[5-(1-fluoroethyl)-2,4-dimethoxyphenyl]propan-2-amine
CID 117355444
2-(4-fluorophenyl)-3-(2,4,5-trimethoxyphenyl)propan-1-amine
CID 83973785
4,4,4-trifluoro-1-(2-methoxy-5-methylphenyl)-3-(trifluoromethyl)butan-2-amine
CID 103311787
1-[4-(1,1-difluoroethyl)-5-ethoxy-2-methoxyphenyl]butan-2-amine
CID 167243727

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine?
The IUPAC name of 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine (CID 132588692) is 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine.
What is the SMILES notation for 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine?
The canonical SMILES for 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine is COc1cc(OC)c(OC)cc1CC(N)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine?
The InChIKey is MMBJHFIKVIFEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-17-8-6-10(19-3)9(18-2)4-7(8)5-11(16)12(13,14)15/h4,6,11H,5,16H2,1-3H3.
What are the key properties of 1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine?
1,1,1-trifluoro-3-(2,4,5-trimethoxyphenyl)propan-2-amine has a molecular weight of 279.26 g/mol, XLogP of 2.14, 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-(2,4,5-trimethoxyphenyl)propan-2-amine is sourced from PubChem (CID 132588692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).