2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol

C18H21FO2 — CID 79445475

IUPAC2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
SMILESCc1ccc(CC(CO)(CO)c2ccccc2F)cc1C
InChIInChI=1S/C18H21FO2/c1-13-7-8-15(9-14(13)2)10-18(11-20,12-21)16-5-3-4-6-17(16)19/h3-9,20-21H,10-12H2,1-2H3
InChIKeyWCQKMJXEQJXCQV-UHFFFAOYSA-N
MW288.36 g/mol
LogP2.91
Rot. Bonds5

About 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol

2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol (PubChem CID 79445475) has the molecular formula C18H21FO2 and a molecular weight of 288.36 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
PubChem CID79445475
Molecular FormulaC18H21FO2
Molecular Weight288.36 g/mol
Exact Mass288.15
IUPAC Name2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
SMILESCc1ccc(CC(CO)(CO)c2ccccc2F)cc1C
InChIInChI=1S/C18H21FO2/c1-13-7-8-15(9-14(13)2)10-18(11-20,12-21)16-5-3-4-6-17(16)19/h3-9,20-21H,10-12H2,1-2H3
InChIKeyWCQKMJXEQJXCQV-UHFFFAOYSA-N
XLogP2.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.36
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-chlorophenyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79450494
2-[(2,5-difluorophenyl)methyl]-2-(2-methylphenyl)propane-1,3-diol
CID 79444639
2-[(2-chloro-5-fluorophenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
CID 102621542
2-(2-fluorophenyl)-2-pentylpropane-1,3-diol
CID 79447348
2-(2-chlorophenyl)-2-[(5-fluoro-2-methylphenyl)methyl]propane-1,3-diol
CID 105376102
2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
CID 79450388
4-[3-chloro-2-(chloromethyl)-2-phenylpropyl]-1,2-dimethylbenzene
CID 79447242
2-(2-fluorophenyl)-2-(3-methylbutyl)propane-1,3-diol
CID 79447347
2-[(3-ethyl-1-methylpyrazol-5-yl)methyl]-2-(2-fluorophenyl)propane-1,3-diol
CID 79445313
2-(2-bromophenyl)-2-[(4-fluorophenyl)methyl]propane-1,3-diol
CID 79448193
2-(aminomethyl)-3-(2,6-difluorophenyl)-2-(2-fluorophenyl)propan-1-ol
CID 106507202
2-(aminomethyl)-3-(2-bromo-5-fluorophenyl)-2-(2-fluorophenyl)propan-1-ol
CID 106507264

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol?
The IUPAC name of 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol (CID 79445475) is 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol is Cc1ccc(CC(CO)(CO)c2ccccc2F)cc1C.
What is the InChIKey of 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol?
The InChIKey is WCQKMJXEQJXCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FO2/c1-13-7-8-15(9-14(13)2)10-18(11-20,12-21)16-5-3-4-6-17(16)19/h3-9,20-21H,10-12H2,1-2H3.
What are the key properties of 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol?
2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol has a molecular weight of 288.36 g/mol, XLogP of 2.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)methyl]-2-(2-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 79445475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).