2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol

C12H16ClFO2 — CID 102863931

IUPAC2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFO2/c1-2-12(7-15,8-16)6-9-4-3-5-10(13)11(9)14/h3-5,15-16H,2,6-8H2,1H3
InChIKeyWBHLKVQFBJRRSQ-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.40
Rot. Bonds5

About 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol

2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol (PubChem CID 102863931) has the molecular formula C12H16ClFO2 and a molecular weight of 246.71 g/mol. Its IUPAC name is 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
PubChem CID102863931
Molecular FormulaC12H16ClFO2
Molecular Weight246.71 g/mol
Exact Mass246.08
IUPAC Name2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1cccc(Cl)c1F
InChIInChI=1S/C12H16ClFO2/c1-2-12(7-15,8-16)6-9-4-3-5-10(13)11(9)14/h3-5,15-16H,2,6-8H2,1H3
InChIKeyWBHLKVQFBJRRSQ-UHFFFAOYSA-N
XLogP2.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.71
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-chloro-2-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 102863925
2-[(2,3-difluorophenyl)methyl]-2-ethylbutan-1-ol
CID 66058296
2-ethyl-2-[(2-fluoro-3-methoxyphenyl)methyl]butan-1-ol
CID 113453954
4-[(3-chloro-2-fluorophenyl)methyl]heptan-4-ol
CID 102857067
2-ethyl-2-[(2-fluorophenyl)methyl]butan-1-ol
CID 66058091
1-chloro-3-[3-chloro-2-(chloromethyl)-2-methylpropyl]-2-fluorobenzene
CID 102863972
1-(3-chloro-2-fluorophenyl)pentane-2,3-diol
CID 103454687
2-(aminomethyl)-2-[(2-chlorophenyl)methyl]pentan-1-ol
CID 106506462
2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 112654949
3-(aminomethyl)-4-(3-chloro-2-fluorophenyl)-3-methylbutan-2-ol
CID 102863427
2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 103042129
2-benzyl-2-ethylpropane-1,3-diol
CID 19862076

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol (CID 102863931) is 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol is CCC(CO)(CO)Cc1cccc(Cl)c1F.
What is the InChIKey of 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
The InChIKey is WBHLKVQFBJRRSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2/c1-2-12(7-15,8-16)6-9-4-3-5-10(13)11(9)14/h3-5,15-16H,2,6-8H2,1H3.
What are the key properties of 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol has a molecular weight of 246.71 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 102863931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).