4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol

C22H27ClF3NO — CID 75202064

IUPAC4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C22H27ClF3NO/c1-20(2,3)15-9-14(12-27-21(4,5)6)19(28)16(11-15)13-7-8-18(23)17(10-13)22(24,25)26/h7-11,27-28H,12H2,1-6H3
InChIKeyIEDUUGCRKLENDA-UHFFFAOYSA-N
MW413.91 g/mol
LogP6.92
Rot. Bonds3

About 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol

4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol (PubChem CID 75202064) has the molecular formula C22H27ClF3NO and a molecular weight of 413.91 g/mol. Its IUPAC name is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol.

Molecular Properties

Compound Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol
PubChem CID75202064
Molecular FormulaC22H27ClF3NO
Molecular Weight413.91 g/mol
Exact Mass413.17
IUPAC Name4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol
SMILESCC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1O
InChIInChI=1S/C22H27ClF3NO/c1-20(2,3)15-9-14(12-27-21(4,5)6)19(28)16(11-15)13-7-8-18(23)17(10-13)22(24,25)26/h7-11,27-28H,12H2,1-6H3
InChIKeyIEDUUGCRKLENDA-UHFFFAOYSA-N
XLogP6.92
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 56.92
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-[4-chloro-3-(trifluoromethyl)phenyl]phenol?
The IUPAC name of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol (CID 75202064) is 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol.
What is the SMILES notation for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol?
The canonical SMILES for 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol is CC(C)(C)NCc1cc(C(C)(C)C)cc(-c2ccc(Cl)c(C(F)(F)F)c2)c1O.
What is the InChIKey of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol?
The InChIKey is IEDUUGCRKLENDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClF3NO/c1-20(2,3)15-9-14(12-27-21(4,5)6)19(28)16(11-15)13-7-8-18(23)17(10-13)22(24,25)26/h7-11,27-28H,12H2,1-6H3.
What are the key properties of 4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol?
4-tert-butyl-2-[(tert-butylamino)methyl]-6-[4-chloro-3-(trifluoromethyl)phenyl]phenol has a molecular weight of 413.91 g/mol, XLogP of 6.92, 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-[4-chloro-3-(trifluoromethyl)phenyl]phenol is sourced from PubChem (CID 75202064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).