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

C23H23ClF4N2O — CID 90122705

IUPAC2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(-c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl
InChIInChI=1S/C23H22F4N2O.ClH/c1-22(2,3)29-13-17-10-16(14-4-7-18(24)8-5-14)11-19(21(17)30)15-6-9-20(28-12-15)23(25,26)27;/h4-12,29-30H,13H2,1-3H3;1H
InChIKeyOLDWVDNZZYDDNA-UHFFFAOYSA-N
MW454.90 g/mol
LogP6.59
Rot. Bonds4

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

2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (PubChem CID 90122705) has the molecular formula C23H23ClF4N2O and a molecular weight of 454.90 g/mol. Its IUPAC name is 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
PubChem CID90122705
Molecular FormulaC23H23ClF4N2O
Molecular Weight454.90 g/mol
Exact Mass454.14
IUPAC Name2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride
SMILESCC(C)(C)NCc1cc(-c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl
InChIInChI=1S/C23H22F4N2O.ClH/c1-22(2,3)29-13-17-10-16(14-4-7-18(24)8-5-14)11-19(21(17)30)15-6-9-20(28-12-15)23(25,26)27;/h4-12,29-30H,13H2,1-3H3;1H
InChIKeyOLDWVDNZZYDDNA-UHFFFAOYSA-N
XLogP6.59
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.90
LogP ≤ 56.59
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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Related Compounds

4,4'-Dihydroxydiphenyl(2-pyridyl)methane
CID 69046
4-Methyl-2-[(quinolin-3-ylamino)methyl]phenol
CID 951116
3-[[[5-(4-Hydroxyphenyl)pyridin-3-yl]amino]methyl]phenol
CID 11197100
4-[5-[(3,4-Difluorophenyl)methylamino]-3-pyridinyl]phenol
CID 11652532
3-Fluoro-4''-(2-methyl-1-(pyridin-4-yl)prop-1-enyl)biphenyl-4-ol
CID 49799473
2,6-dimethyl-4-[(E)-2-pyridin-2-ylethenyl]phenol
CID 135616214
Vrk-IN-1
CID 155511407
4-[(E)-2-(3-aminophenyl)ethenyl]-2-pyridin-2-ylphenol
CID 155528448
2,6-Diisopropyl-4-(2-pyridin-3-yl-vinyl)-phenol
CID 14416585
2,6-diethyl-4-[(E)-2-pyridin-3-ylethenyl]phenol
CID 14771898
2-[(2-Adamantylamino)methyl]-4-pyridin-3-ylphenol
CID 45225187
2-[[3-(Dimethylamino)propylamino]methyl]-4-pyridin-3-ylphenol
CID 45488914

Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The IUPAC name of 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride (CID 90122705) is 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride.
What is the SMILES notation for 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The canonical SMILES for 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride is CC(C)(C)NCc1cc(-c2ccc(F)cc2)cc(-c2ccc(C(F)(F)F)nc2)c1O.Cl.
What is the InChIKey of 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
The InChIKey is OLDWVDNZZYDDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F4N2O.ClH/c1-22(2,3)29-13-17-10-16(14-4-7-18(24)8-5-14)11-19(21(17)30)15-6-9-20(28-12-15)23(25,26)27;/h4-12,29-30H,13H2,1-3H3;1H.
What are the key properties of 2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride?
2-[(tert-butylamino)methyl]-4-(4-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride has a molecular weight of 454.90 g/mol, XLogP of 6.59, 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-fluorophenyl)-6-[6-(trifluoromethyl)-3-pyridinyl]phenol;hydrochloride is sourced from PubChem (CID 90122705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).