2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol

C17H27F2NO — CID 107484946

IUPAC2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESCc1cc(C(C)(C)C)cc(C)c1CN(CCO)CC(F)F
InChIInChI=1S/C17H27F2NO/c1-12-8-14(17(3,4)5)9-13(2)15(12)10-20(6-7-21)11-16(18)19/h8-9,16,21H,6-7,10-11H2,1-5H3
InChIKeyZLLCESBRWILHFL-UHFFFAOYSA-N
MW299.41 g/mol
LogP3.66
Rot. Bonds6

About 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol

2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol (PubChem CID 107484946) has the molecular formula C17H27F2NO and a molecular weight of 299.41 g/mol. Its IUPAC name is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol.

Molecular Properties

Compound Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol
PubChem CID107484946
Molecular FormulaC17H27F2NO
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol
SMILESCc1cc(C(C)(C)C)cc(C)c1CN(CCO)CC(F)F
InChIInChI=1S/C17H27F2NO/c1-12-8-14(17(3,4)5)9-13(2)15(12)10-20(6-7-21)11-16(18)19/h8-9,16,21H,6-7,10-11H2,1-5H3
InChIKeyZLLCESBRWILHFL-UHFFFAOYSA-N
XLogP3.66
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
The IUPAC name of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol (CID 107484946) is 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol.
What is the SMILES notation for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
The canonical SMILES for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol is Cc1cc(C(C)(C)C)cc(C)c1CN(CCO)CC(F)F.
What is the InChIKey of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
The InChIKey is ZLLCESBRWILHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO/c1-12-8-14(17(3,4)5)9-13(2)15(12)10-20(6-7-21)11-16(18)19/h8-9,16,21H,6-7,10-11H2,1-5H3.
What are the key properties of 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol?
2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol has a molecular weight of 299.41 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-2,6-dimethylphenyl)methyl-(2,2-difluoroethyl)amino]ethanol is sourced from PubChem (CID 107484946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).