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

C23H22F4N2O — CID 90122731

IUPAC2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2cccc(F)c2)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C23H22F4N2O/c1-22(2,3)29-13-17-9-16(14-5-4-6-18(24)10-14)11-19(21(17)30)15-7-8-20(28-12-15)23(25,26)27/h4-12,29-30H,13H2,1-3H3
InChIKeyGMVRXFWXRSSTTM-UHFFFAOYSA-N
MW418.43 g/mol
LogP6.17
Rot. Bonds4

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

2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (PubChem CID 90122731) has the molecular formula C23H22F4N2O and a molecular weight of 418.43 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
PubChem CID90122731
Molecular FormulaC23H22F4N2O
Molecular Weight418.43 g/mol
Exact Mass418.17
IUPAC Name2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol
SMILESCC(C)(C)NCc1cc(-c2cccc(F)c2)cc(-c2ccc(C(F)(F)F)nc2)c1O
InChIInChI=1S/C23H22F4N2O/c1-22(2,3)29-13-17-9-16(14-5-4-6-18(24)10-14)11-19(21(17)30)15-7-8-20(28-12-15)23(25,26)27/h4-12,29-30H,13H2,1-3H3
InChIKeyGMVRXFWXRSSTTM-UHFFFAOYSA-N
XLogP6.17
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.43
LogP ≤ 56.17
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-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol (CID 90122731) is 2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is CC(C)(C)NCc1cc(-c2cccc(F)c2)cc(-c2ccc(C(F)(F)F)nc2)c1O.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
The InChIKey is GMVRXFWXRSSTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O/c1-22(2,3)29-13-17-9-16(14-5-4-6-18(24)10-14)11-19(21(17)30)15-7-8-20(28-12-15)23(25,26)27/h4-12,29-30H,13H2,1-3H3.
What are the key properties of 2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol?
2-[(tert-butylamino)methyl]-4-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol has a molecular weight of 418.43 g/mol, XLogP of 6.17, 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-(3-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol is sourced from PubChem (CID 90122731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).