4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol

C21H20FNO2 — CID 19030098

IUPAC4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
SMILESCc1cc(N)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H20FNO2/c1-13-9-18(23)10-14(2)21(13)25-19-7-8-20(24)16(12-19)11-15-3-5-17(22)6-4-15/h3-10,12,24H,11,23H2,1-2H3
InChIKeyMCVDVLQJTHTXAJ-UHFFFAOYSA-N
MW337.39 g/mol
LogP5.11
Rot. Bonds4

About 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol

4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol (PubChem CID 19030098) has the molecular formula C21H20FNO2 and a molecular weight of 337.39 g/mol. Its IUPAC name is 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol.

Molecular Properties

Compound Name4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
PubChem CID19030098
Molecular FormulaC21H20FNO2
Molecular Weight337.39 g/mol
Exact Mass337.15
IUPAC Name4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol
SMILESCc1cc(N)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1
InChIInChI=1S/C21H20FNO2/c1-13-9-18(23)10-14(2)21(13)25-19-7-8-20(24)16(12-19)11-15-3-5-17(22)6-4-15/h3-10,12,24H,11,23H2,1-2H3
InChIKeyMCVDVLQJTHTXAJ-UHFFFAOYSA-N
XLogP5.11
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.39
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol?
The IUPAC name of 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol (CID 19030098) is 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol.
What is the SMILES notation for 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol?
The canonical SMILES for 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol is Cc1cc(N)cc(C)c1Oc1ccc(O)c(Cc2ccc(F)cc2)c1.
What is the InChIKey of 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol?
The InChIKey is MCVDVLQJTHTXAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO2/c1-13-9-18(23)10-14(2)21(13)25-19-7-8-20(24)16(12-19)11-15-3-5-17(22)6-4-15/h3-10,12,24H,11,23H2,1-2H3.
What are the key properties of 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol?
4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol has a molecular weight of 337.39 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-2,6-dimethylphenoxy)-2-[(4-fluorophenyl)methyl]phenol is sourced from PubChem (CID 19030098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).