3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol

C13H18F3NO — CID 64985240

IUPAC3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol
SMILESCc1cc(C)c(C(O)(C(C)N)C(F)(F)F)cc1C
InChIInChI=1S/C13H18F3NO/c1-7-5-9(3)11(6-8(7)2)12(18,10(4)17)13(14,15)16/h5-6,10,18H,17H2,1-4H3
InChIKeyGCXWYKJORRHFHQ-UHFFFAOYSA-N
MW261.29 g/mol
LogP2.71
Rot. Bonds2

About 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol

3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol (PubChem CID 64985240) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol.

Molecular Properties

Compound Name3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol
PubChem CID64985240
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol
SMILESCc1cc(C)c(C(O)(C(C)N)C(F)(F)F)cc1C
InChIInChI=1S/C13H18F3NO/c1-7-5-9(3)11(6-8(7)2)12(18,10(4)17)13(14,15)16/h5-6,10,18H,17H2,1-4H3
InChIKeyGCXWYKJORRHFHQ-UHFFFAOYSA-N
XLogP2.71
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 52.71
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-(2,4,5-trimethylphenyl)butan-2-ol?
The IUPAC name of 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol (CID 64985240) is 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol.
What is the SMILES notation for 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol?
The canonical SMILES for 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol is Cc1cc(C)c(C(O)(C(C)N)C(F)(F)F)cc1C.
What is the InChIKey of 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol?
The InChIKey is GCXWYKJORRHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-7-5-9(3)11(6-8(7)2)12(18,10(4)17)13(14,15)16/h5-6,10,18H,17H2,1-4H3.
What are the key properties of 3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol?
3-amino-1,1,1-trifluoro-2-(2,4,5-trimethylphenyl)butan-2-ol has a molecular weight of 261.29 g/mol, XLogP of 2.71, 2 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-(2,4,5-trimethylphenyl)butan-2-ol is sourced from PubChem (CID 64985240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).