4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol

C13H18F3NO — CID 138518120

IUPAC4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol
SMILESCCc1ccc(NC)c(CCC(O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-9-4-6-11(17-2)10(8-9)5-7-12(18)13(14,15)16/h4,6,8,12,17-18H,3,5,7H2,1-2H3
InChIKeyQMTUMVYKXNBEQA-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.15
Rot. Bonds5

About 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol

4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol (PubChem CID 138518120) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol.

Molecular Properties

Compound Name4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol
PubChem CID138518120
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol
SMILESCCc1ccc(NC)c(CCC(O)C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-3-9-4-6-11(17-2)10(8-9)5-7-12(18)13(14,15)16/h4,6,8,12,17-18H,3,5,7H2,1-2H3
InChIKeyQMTUMVYKXNBEQA-UHFFFAOYSA-N
XLogP3.15
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol?
The IUPAC name of 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol (CID 138518120) is 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol.
What is the SMILES notation for 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol?
The canonical SMILES for 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol is CCc1ccc(NC)c(CCC(O)C(F)(F)F)c1.
What is the InChIKey of 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol?
The InChIKey is QMTUMVYKXNBEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-3-9-4-6-11(17-2)10(8-9)5-7-12(18)13(14,15)16/h4,6,8,12,17-18H,3,5,7H2,1-2H3.
What are the key properties of 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol?
4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol has a molecular weight of 261.29 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethyl-2-(methylamino)phenyl]-1,1,1-trifluorobutan-2-ol is sourced from PubChem (CID 138518120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).