4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol

C13H18F3NO — CID 82976724

IUPAC4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol
SMILESCCC(C)N(C)Cc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-4-9(2)17(3)8-10-5-6-12(18)11(7-10)13(14,15)16/h5-7,9,18H,4,8H2,1-3H3
InChIKeyIIWJQZJBADWTDL-UHFFFAOYSA-N
MW261.29 g/mol
LogP3.64
Rot. Bonds4

About 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol

4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol (PubChem CID 82976724) has the molecular formula C13H18F3NO and a molecular weight of 261.29 g/mol. Its IUPAC name is 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol.

Molecular Properties

Compound Name4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol
PubChem CID82976724
Molecular FormulaC13H18F3NO
Molecular Weight261.29 g/mol
Exact Mass261.13
IUPAC Name4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol
SMILESCCC(C)N(C)Cc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C13H18F3NO/c1-4-9(2)17(3)8-10-5-6-12(18)11(7-10)13(14,15)16/h5-7,9,18H,4,8H2,1-3H3
InChIKeyIIWJQZJBADWTDL-UHFFFAOYSA-N
XLogP3.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[ethyl(methyl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82977713
4-[[ethyl(2-methylbutyl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82983289
ethane;4-ethyl-2-(trifluoromethyl)phenol
CID 143680036
3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoic acid
CID 84706478
4-[[methyl-(2-methylcyclohexyl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82959398
4-[(hydroxyamino)methyl]-2-(trifluoromethyl)phenol
CID 117295399
N-ethyl-2-[ethyl-[[4-hydroxy-3-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 82957049
4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]-2-(trifluoromethyl)phenol
CID 82958502
2,6-dibromo-4-[[butan-2-yl(methyl)amino]methyl]phenol
CID 107740214
2-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenol
CID 107693926
N-benzyl-N-methylbutan-2-amine
CID 15496809
4-[1-(4-hydroxyphenyl)propyl]-2-(trifluoromethyl)phenol
CID 150882903

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol?
The IUPAC name of 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol (CID 82976724) is 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol.
What is the SMILES notation for 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol?
The canonical SMILES for 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol is CCC(C)N(C)Cc1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol?
The InChIKey is IIWJQZJBADWTDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3NO/c1-4-9(2)17(3)8-10-5-6-12(18)11(7-10)13(14,15)16/h5-7,9,18H,4,8H2,1-3H3.
What are the key properties of 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol?
4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol has a molecular weight of 261.29 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(methyl)amino]methyl]-2-(trifluoromethyl)phenol is sourced from PubChem (CID 82976724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).