3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol

C10H12ClFO2 — CID 171861581

IUPAC3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
SMILESCc1c(F)cccc1C(O)C(O)CCl
InChIInChI=1S/C10H12ClFO2/c1-6-7(3-2-4-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyXQJHIQKRSPGQEK-UHFFFAOYSA-N
MW218.65 g/mol
LogP1.77
Rot. Bonds3

About 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol

3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol (PubChem CID 171861581) has the molecular formula C10H12ClFO2 and a molecular weight of 218.65 g/mol. Its IUPAC name is 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol.

Molecular Properties

Compound Name3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
PubChem CID171861581
Molecular FormulaC10H12ClFO2
Molecular Weight218.65 g/mol
Exact Mass218.05
IUPAC Name3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol
SMILESCc1c(F)cccc1C(O)C(O)CCl
InChIInChI=1S/C10H12ClFO2/c1-6-7(3-2-4-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3
InChIKeyXQJHIQKRSPGQEK-UHFFFAOYSA-N
XLogP1.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.65
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-(3-fluoro-2-methylphenyl)butane-1,2-diol
CID 171880803
3-chloro-1-(3-chloro-2-methylphenyl)propane-1,2-diol
CID 171861580
3-chloro-1-(2-methylphenyl)propane-1,2-diol
CID 171861461
1-(3-bromo-2-fluorophenyl)-3-chloropropane-1,2-diol
CID 171863326
3-chloro-1-(2-hydroxy-3-methylphenyl)propane-1,2-diol
CID 171861661
3-chloro-1-(3-chloro-2-fluorophenyl)propane-1,2-diol
CID 171861609
2-amino-1-(3-fluoro-2-methylphenyl)ethanol
CID 83695306
1-[3-(3-chloro-1,2-dihydroxypropyl)-2-fluorophenyl]ethanone
CID 171862359
1-(4-amino-2-fluoro-3-methylphenyl)-3-chloropropane-1,2-diol
CID 171862059
methyl 3-(3-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171863620
3-chloro-1-(3-chloro-2-hydroxyphenyl)propane-1,2-diol
CID 171863335
(1S)-2-chloro-1-(2-fluorophenyl)ethanol
CID 83001661

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol?
The IUPAC name of 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol (CID 171861581) is 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol.
What is the SMILES notation for 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol?
The canonical SMILES for 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol is Cc1c(F)cccc1C(O)C(O)CCl.
What is the InChIKey of 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol?
The InChIKey is XQJHIQKRSPGQEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFO2/c1-6-7(3-2-4-8(6)12)10(14)9(13)5-11/h2-4,9-10,13-14H,5H2,1H3.
What are the key properties of 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol?
3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol has a molecular weight of 218.65 g/mol, XLogP of 1.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(3-fluoro-2-methylphenyl)propane-1,2-diol is sourced from PubChem (CID 171861581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).