2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol

C12H16ClFO2 — CID 103042129

IUPAC2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFO2/c1-2-12(7-15,8-16)6-9-3-4-11(14)10(13)5-9/h3-5,15-16H,2,6-8H2,1H3
InChIKeyOEUSVSVKZJCQHU-UHFFFAOYSA-N
MW246.71 g/mol
LogP2.40
Rot. Bonds5

About 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol

2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol (PubChem CID 103042129) has the molecular formula C12H16ClFO2 and a molecular weight of 246.71 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
PubChem CID103042129
Molecular FormulaC12H16ClFO2
Molecular Weight246.71 g/mol
Exact Mass246.08
IUPAC Name2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C12H16ClFO2/c1-2-12(7-15,8-16)6-9-3-4-11(14)10(13)5-9/h3-5,15-16H,2,6-8H2,1H3
InChIKeyOEUSVSVKZJCQHU-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-4-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
CID 103041075
2-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanenitrile
CID 103041867
2-[(3-chloro-4-fluorophenyl)methylamino]-2-methylbutan-1-ol
CID 81145012
2-[(3,4-dimethylphenyl)methyl]-2-ethylpropane-1,3-diol
CID 79450388
4-[2,2-bis(chloromethyl)-4-methylpentyl]-2-chloro-1-fluorobenzene
CID 103042148
2-[(3-chloro-4-fluorophenyl)methyl]pentan-1-ol
CID 103041973
2-ethyl-2-[(3-fluoro-4-methoxyphenyl)methyl]butan-1-ol
CID 66058297
1-(3-chloro-4-fluorophenyl)-2-(3,5-difluorophenyl)propan-2-ol
CID 103039094
1-(3-chloro-4-fluorophenyl)-2,3-dimethylbutan-2-ol
CID 103038887
1-amino-3-(3-chloro-4-fluorophenyl)-2-methylpropan-2-ol
CID 103039133
1-(3-chloro-4-fluorophenyl)-N,2-dimethylpropan-2-amine
CID 82649708
2-ethyl-2-[(3-fluorophenyl)methyl]butan-1-ol
CID 66060199

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol (CID 103042129) is 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol is CCC(CO)(CO)Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
The InChIKey is OEUSVSVKZJCQHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClFO2/c1-2-12(7-15,8-16)6-9-3-4-11(14)10(13)5-9/h3-5,15-16H,2,6-8H2,1H3.
What are the key properties of 2-[(3-chloro-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol?
2-[(3-chloro-4-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-4-fluorophenyl)methyl]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103042129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).