2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride

C21H29ClFNO — CID 139761952

IUPAC2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride
SMILESCC(C)(C)c1cc(NCc2ccc(F)cc2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H28FNO.ClH/c1-20(2,3)17-11-16(12-18(19(17)24)21(4,5)6)23-13-14-7-9-15(22)10-8-14;/h7-12,23-24H,13H2,1-6H3;1H
InChIKeyQMOJWONKWIBRRO-UHFFFAOYSA-N
MW365.92 g/mol
LogP6.16
Rot. Bonds3

About 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride

2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride (PubChem CID 139761952) has the molecular formula C21H29ClFNO and a molecular weight of 365.92 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride
PubChem CID139761952
Molecular FormulaC21H29ClFNO
Molecular Weight365.92 g/mol
Exact Mass365.19
IUPAC Name2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride
SMILESCC(C)(C)c1cc(NCc2ccc(F)cc2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C21H28FNO.ClH/c1-20(2,3)17-11-16(12-18(19(17)24)21(4,5)6)23-13-14-7-9-15(22)10-8-14;/h7-12,23-24H,13H2,1-6H3;1H
InChIKeyQMOJWONKWIBRRO-UHFFFAOYSA-N
XLogP6.16
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.92
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-(Benzylamino)phenol
CID 7637
Alpha-(meta-toluidino)-ortho-cresol
CID 3236648
N-(3,5-di-tert-butyl-4-hydroxyphenyl)acetamide
CID 884872
2-{[(2,4-Dimethylphenyl)amino]methyl}phenol
CID 292419
N-(4-hydroxy-3,5-diisopropylphenyl)-2,2-dimethylpropanamide
CID 705477
2,6-Dimethyl-4-p-tolylamino-phenol
CID 767399
Butaminophen
CID 626675
N-(3,5-Bis(1,1-dimethylethyl)-4-hydroxyphenyl)-2-propenamide
CID 215005
N-Benzyl-4-hydroxyanilinium chloride
CID 69316
2-(((4-Fluorophenyl)Amino)Methyl)Phenol
CID 855073
2-[(2,3-Dimethylanilino)methyl]phenol
CID 3236047
2-{[(3,4-Dimethylphenyl)amino]methyl}phenol
CID 3640285

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride (CID 139761952) is 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride is CC(C)(C)c1cc(NCc2ccc(F)cc2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride?
The InChIKey is QMOJWONKWIBRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO.ClH/c1-20(2,3)17-11-16(12-18(19(17)24)21(4,5)6)23-13-14-7-9-15(22)10-8-14;/h7-12,23-24H,13H2,1-6H3;1H.
What are the key properties of 2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride?
2,6-ditert-butyl-4-[(4-fluorophenyl)methylamino]phenol;hydrochloride has a molecular weight of 365.92 g/mol, XLogP of 6.16, 3 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-[(4-fluorophenyl)methylamino]phenol;hydrochloride is sourced from PubChem (CID 139761952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).