[3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol

C23H23ClFNO2 — CID 11560383

IUPAC[3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol
SMILESCNCc1ccc(C(O)c2cccc(F)c2)cc1Oc1ccc(Cl)c(C)c1C
InChIInChI=1S/C23H23ClFNO2/c1-14-15(2)21(10-9-20(14)24)28-22-12-17(7-8-18(22)13-26-3)23(27)16-5-4-6-19(25)11-16/h4-12,23,26-27H,13H2,1-3H3
InChIKeyQVQCZXBJISZPNT-UHFFFAOYSA-N
MW399.89 g/mol
LogP5.69
Rot. Bonds6

About [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol

[3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol (PubChem CID 11560383) has the molecular formula C23H23ClFNO2 and a molecular weight of 399.89 g/mol. Its IUPAC name is [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol.

Molecular Properties

Compound Name[3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol
PubChem CID11560383
Molecular FormulaC23H23ClFNO2
Molecular Weight399.89 g/mol
Exact Mass399.14
IUPAC Name[3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol
SMILESCNCc1ccc(C(O)c2cccc(F)c2)cc1Oc1ccc(Cl)c(C)c1C
InChIInChI=1S/C23H23ClFNO2/c1-14-15(2)21(10-9-20(14)24)28-22-12-17(7-8-18(22)13-26-3)23(27)16-5-4-6-19(25)11-16/h4-12,23,26-27H,13H2,1-3H3
InChIKeyQVQCZXBJISZPNT-UHFFFAOYSA-N
XLogP5.69
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chloro-2,3-dimethylphenoxy)-4-(1-methoxyethyl)phenyl]-N-methylmethanamine
CID 11530082
(3-chloro-4-methoxyphenyl)-(3-fluorophenyl)methanol
CID 61101567
(R)-(3,4-dichlorophenyl)-(3-fluorophenyl)methanol
CID 7153378
(S)-(3-fluorophenyl)-(4-methoxyphenyl)methanol
CID 7154378
1-[4-chloro-5-fluoro-2-(3-methoxy-2-methylphenoxy)phenyl]-N-methylmethanamine;hydrochloride
CID 11609901
(4-fluoro-3,5-dimethylphenyl)-(3-fluorophenyl)methanol
CID 65296831
3-(2-chloro-4-fluorophenyl)-2-(3-fluorophenyl)-N-methylpropan-1-amine
CID 79440147
1-[4-bromo-2-(2,3-dimethylphenoxy)phenyl]-N-methylmethanamine
CID 43282787
(1S)-1-(3-fluorophenyl)-2-[(2,3,4-trimethoxyphenyl)methylamino]ethanol
CID 94816511
1-[3-chloro-2-[(4-fluoro-2-methylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 114345835
(R)-(3-chloro-5-fluorophenyl)-(3-fluorophenyl)methanol
CID 7146499
1-[2-(3-chlorophenoxy)-5-fluorophenyl]-N-methylmethanamine
CID 43314250

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol?
The IUPAC name of [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol (CID 11560383) is [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol.
What is the SMILES notation for [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol?
The canonical SMILES for [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol is CNCc1ccc(C(O)c2cccc(F)c2)cc1Oc1ccc(Cl)c(C)c1C.
What is the InChIKey of [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol?
The InChIKey is QVQCZXBJISZPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFNO2/c1-14-15(2)21(10-9-20(14)24)28-22-12-17(7-8-18(22)13-26-3)23(27)16-5-4-6-19(25)11-16/h4-12,23,26-27H,13H2,1-3H3.
What are the key properties of [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol?
[3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol has a molecular weight of 399.89 g/mol, XLogP of 5.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2,3-dimethylphenoxy)-4-(methylaminomethyl)phenyl]-(3-fluorophenyl)methanol is sourced from PubChem (CID 11560383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).