3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol

C12H16F3NO3 — CID 63083616

IUPAC3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol
SMILESCOc1ccc(OC)c(C(O)(C(C)N)C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3/c1-7(16)11(17,12(13,14)15)9-6-8(18-2)4-5-10(9)19-3/h4-7,17H,16H2,1-3H3
InChIKeyZJXSUAXSUUEXAA-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.80
Rot. Bonds4

About 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol

3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol (PubChem CID 63083616) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol
PubChem CID63083616
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol
SMILESCOc1ccc(OC)c(C(O)(C(C)N)C(F)(F)F)c1
InChIInChI=1S/C12H16F3NO3/c1-7(16)11(17,12(13,14)15)9-6-8(18-2)4-5-10(9)19-3/h4-7,17H,16H2,1-3H3
InChIKeyZJXSUAXSUUEXAA-UHFFFAOYSA-N
XLogP1.80
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol (CID 63083616) is 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol is COc1ccc(OC)c(C(O)(C(C)N)C(F)(F)F)c1.
What is the InChIKey of 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol?
The InChIKey is ZJXSUAXSUUEXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-7(16)11(17,12(13,14)15)9-6-8(18-2)4-5-10(9)19-3/h4-7,17H,16H2,1-3H3.
What are the key properties of 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol?
3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol has a molecular weight of 279.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-(2,5-dimethoxyphenyl)-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 63083616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).