2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol

C11H14F3NO — CID 58543590

IUPAC2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)c(C(C)(O)C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO/c1-6-4-7(2)9(15)5-8(6)10(3,16)11(12,13)14/h4-5,16H,15H2,1-3H3
InChIKeyBKUNVEJODJQMAJ-UHFFFAOYSA-N
MW233.23 g/mol
LogP2.66
Rot. Bonds1

About 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol

2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol (PubChem CID 58543590) has the molecular formula C11H14F3NO and a molecular weight of 233.23 g/mol. Its IUPAC name is 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
PubChem CID58543590
Molecular FormulaC11H14F3NO
Molecular Weight233.23 g/mol
Exact Mass233.10
IUPAC Name2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol
SMILESCc1cc(C)c(C(C)(O)C(F)(F)F)cc1N
InChIInChI=1S/C11H14F3NO/c1-6-4-7(2)9(15)5-8(6)10(3,16)11(12,13)14/h4-5,16H,15H2,1-3H3
InChIKeyBKUNVEJODJQMAJ-UHFFFAOYSA-N
XLogP2.66
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol (CID 58543590) is 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol is Cc1cc(C)c(C(C)(O)C(F)(F)F)cc1N.
What is the InChIKey of 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is BKUNVEJODJQMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO/c1-6-4-7(2)9(15)5-8(6)10(3,16)11(12,13)14/h4-5,16H,15H2,1-3H3.
What are the key properties of 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol?
2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 233.23 g/mol, XLogP of 2.66, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-2,4-dimethylphenyl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 58543590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).