2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol

C17H27F2NO — CID 115406049

IUPAC2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNCC(F)F)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H27F2NO/c1-16(2,3)12-7-11(9-20-10-14(18)19)8-13(15(12)21)17(4,5)6/h7-8,14,20-21H,9-10H2,1-6H3
InChIKeyBZFJICVHCRCCKD-UHFFFAOYSA-N
MW299.41 g/mol
LogP4.34
Rot. Bonds4

About 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol

2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol (PubChem CID 115406049) has the molecular formula C17H27F2NO and a molecular weight of 299.41 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
PubChem CID115406049
Molecular FormulaC17H27F2NO
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Name2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol
SMILESCC(C)(C)c1cc(CNCC(F)F)cc(C(C)(C)C)c1O
InChIInChI=1S/C17H27F2NO/c1-16(2,3)12-7-11(9-20-10-14(18)19)8-13(15(12)21)17(4,5)6/h7-8,14,20-21H,9-10H2,1-6H3
InChIKeyBZFJICVHCRCCKD-UHFFFAOYSA-N
XLogP4.34
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2,6-ditert-butyl-4-[(4-ethylanilino)methyl]phenol
CID 71376111
N-[(4-tert-butylphenyl)methyl]-2,2-difluoroethanamine
CID 115405867
2,6-ditert-butyl-4-[(dimethylamino)methyl]phenol;2,6-ditert-butyl-4-(ethylaminomethyl)phenol;chloride
CID 160526279
2,6-ditert-butyl-4-[(2-pyrrolidin-1-ylethylamino)methyl]phenol
CID 3294488
2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
N-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]prop-2-enamide
CID 21163605
2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride
CID 139761952
4-(3-amino-2,2-dimethylpropyl)-2,6-ditert-butylphenol
CID 20536288
2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
2,6-dichloro-4-[(2,2-difluoroethylamino)methyl]aniline
CID 82841143

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol (CID 115406049) is 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol is CC(C)(C)c1cc(CNCC(F)F)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol?
The InChIKey is BZFJICVHCRCCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F2NO/c1-16(2,3)12-7-11(9-20-10-14(18)19)8-13(15(12)21)17(4,5)6/h7-8,14,20-21H,9-10H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol?
2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol has a molecular weight of 299.41 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(2,2-difluoroethylamino)methyl]phenol is sourced from PubChem (CID 115406049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).