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

C24H21ClF6N2O — CID 90122795

IUPAC2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C24H21ClF6N2O/c1-22(2,3)33-12-16-8-15(13-4-6-19(25)18(10-13)23(26,27)28)9-17(21(16)34)14-5-7-20(32-11-14)24(29,30)31/h4-11,33-34H,12H2,1-3H3
InChIKeyUOUHVLVQUVPPGG-UHFFFAOYSA-N
MW502.89 g/mol
LogP7.70
Rot. Bonds4

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

2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90122795) has the molecular formula C24H21ClF6N2O and a molecular weight of 502.89 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90122795
Molecular FormulaC24H21ClF6N2O
Molecular Weight502.89 g/mol
Exact Mass502.12
IUPAC Name2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C24H21ClF6N2O/c1-22(2,3)33-12-16-8-15(13-4-6-19(25)18(10-13)23(26,27)28)9-17(21(16)34)14-5-7-20(32-11-14)24(29,30)31/h4-11,33-34H,12H2,1-3H3
InChIKeyUOUHVLVQUVPPGG-UHFFFAOYSA-N
XLogP7.70
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90122795) is 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)NCc1cc(-c2ccc(Cl)c(C(F)(F)F)c2)cc(-c2ccc(C(F)(F)F)nc2)c1O.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is UOUHVLVQUVPPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF6N2O/c1-22(2,3)33-12-16-8-15(13-4-6-19(25)18(10-13)23(26,27)28)9-17(21(16)34)14-5-7-20(32-11-14)24(29,30)31/h4-11,33-34H,12H2,1-3H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 502.89 g/mol, XLogP of 7.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butylamino)methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90122795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).