3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol

C12H16F3NO — CID 63082405

IUPAC3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol
SMILESCC(C)c1ccc(C(O)(CN)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-8(2)9-3-5-10(6-4-9)11(17,7-16)12(13,14)15/h3-6,8,17H,7,16H2,1-2H3
InChIKeyXCGUKXYASBGUBR-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.52
Rot. Bonds3

About 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol

3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol (PubChem CID 63082405) has the molecular formula C12H16F3NO and a molecular weight of 247.26 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol
PubChem CID63082405
Molecular FormulaC12H16F3NO
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol
SMILESCC(C)c1ccc(C(O)(CN)C(F)(F)F)cc1
InChIInChI=1S/C12H16F3NO/c1-8(2)9-3-5-10(6-4-9)11(17,7-16)12(13,14)15/h3-6,8,17H,7,16H2,1-2H3
InChIKeyXCGUKXYASBGUBR-UHFFFAOYSA-N
XLogP2.52
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
The IUPAC name of 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol (CID 63082405) is 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
The canonical SMILES for 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol is CC(C)c1ccc(C(O)(CN)C(F)(F)F)cc1.
What is the InChIKey of 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
The InChIKey is XCGUKXYASBGUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO/c1-8(2)9-3-5-10(6-4-9)11(17,7-16)12(13,14)15/h3-6,8,17H,7,16H2,1-2H3.
What are the key properties of 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol?
3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol has a molecular weight of 247.26 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1,1,1-trifluoro-2-(4-propan-2-ylphenyl)propan-2-ol is sourced from PubChem (CID 63082405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).