2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol

C17H18ClFO2 — CID 103051451

IUPAC2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc(C(CO)(CO)Cc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H18ClFO2/c1-12-2-4-14(5-3-12)17(10-20,11-21)9-13-8-15(18)6-7-16(13)19/h2-8,20-21H,9-11H2,1H3
InChIKeyZADUEOSDUAJDDJ-UHFFFAOYSA-N
MW308.78 g/mol
LogP3.25
Rot. Bonds5

About 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol

2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol (PubChem CID 103051451) has the molecular formula C17H18ClFO2 and a molecular weight of 308.78 g/mol. Its IUPAC name is 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
PubChem CID103051451
Molecular FormulaC17H18ClFO2
Molecular Weight308.78 g/mol
Exact Mass308.10
IUPAC Name2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
SMILESCc1ccc(C(CO)(CO)Cc2cc(Cl)ccc2F)cc1
InChIInChI=1S/C17H18ClFO2/c1-12-2-4-14(5-3-12)17(10-20,11-21)9-13-8-15(18)6-7-16(13)19/h2-8,20-21H,9-11H2,1H3
InChIKeyZADUEOSDUAJDDJ-UHFFFAOYSA-N
XLogP3.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.78
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-chlorophenyl)-2-[(2,5-difluorophenyl)methyl]propane-1,3-diol
CID 79444445
2-[(2,5-difluorophenyl)methyl]-2-(4-fluorophenyl)propane-1,3-diol
CID 79444671
2-(4-chlorophenyl)-2-[(4-fluoro-2-methylphenyl)methyl]propane-1,3-diol
CID 114349965
2-[(3-chlorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79449871
2-[(2,5-dimethylphenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 79444429
2-(aminomethyl)-3-(2-fluorophenyl)-2-(4-methylphenyl)propan-1-ol
CID 106508546
2-[(3,5-difluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol
CID 105411070
2-[(4-bromo-2-fluorophenyl)methyl]-2-(4-chlorophenyl)propane-1,3-diol
CID 79444446
1-(5-chloro-2-fluorophenyl)-2-(4-fluorophenyl)propan-2-ol
CID 103047472
2-(4-chlorophenyl)-2-[(3,4-difluorophenyl)methyl]propane-1,3-diol
CID 82927101
3-(5-chloro-2-fluorophenyl)-2-hydroxy-2-methylpropanal
CID 103047679
2-(4-chlorophenyl)-2-[(3-methylphenyl)methyl]propane-1,3-diol
CID 79450583

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
The IUPAC name of 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol (CID 103051451) is 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
The canonical SMILES for 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol is Cc1ccc(C(CO)(CO)Cc2cc(Cl)ccc2F)cc1.
What is the InChIKey of 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
The InChIKey is ZADUEOSDUAJDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFO2/c1-12-2-4-14(5-3-12)17(10-20,11-21)9-13-8-15(18)6-7-16(13)19/h2-8,20-21H,9-11H2,1H3.
What are the key properties of 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol?
2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol has a molecular weight of 308.78 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-fluorophenyl)methyl]-2-(4-methylphenyl)propane-1,3-diol is sourced from PubChem (CID 103051451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).