4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride

C21H28Cl2FNO — CID 86718734

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(F)c(Cl)c2)c1O.Cl
InChIInChI=1S/C21H27ClFNO.ClH/c1-20(2,3)15-9-14(12-24-21(4,5)6)19(25)16(11-15)13-7-8-18(23)17(22)10-13;/h7-11,24-25H,12H2,1-6H3;1H
InChIKeySZGAIFBAQGECDO-UHFFFAOYSA-N
MW400.37 g/mol
LogP6.46
Rot. Bonds3

About 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride

4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride (PubChem CID 86718734) has the molecular formula C21H28Cl2FNO and a molecular weight of 400.37 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
PubChem CID86718734
Molecular FormulaC21H28Cl2FNO
Molecular Weight400.37 g/mol
Exact Mass399.15
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(F)c(Cl)c2)c1O.Cl
InChIInChI=1S/C21H27ClFNO.ClH/c1-20(2,3)15-9-14(12-24-21(4,5)6)19(25)16(11-15)13-7-8-18(23)17(22)10-13;/h7-11,24-25H,12H2,1-6H3;1H
InChIKeySZGAIFBAQGECDO-UHFFFAOYSA-N
XLogP6.46
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.37
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride (CID 86718734) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride is CC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(F)c(Cl)c2)c1O.Cl.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride?
The InChIKey is SZGAIFBAQGECDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFNO.ClH/c1-20(2,3)15-9-14(12-24-21(4,5)6)19(25)16(11-15)13-7-8-18(23)17(22)10-13;/h7-11,24-25H,12H2,1-6H3;1H.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride has a molecular weight of 400.37 g/mol, XLogP of 6.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-(3-chloro-4-fluorophenyl)phenol;hydrochloride is sourced from PubChem (CID 86718734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).