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

C14H20ClFO2 — CID 112654949

IUPAC2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H20ClFO2/c1-10(2)6-14(8-17,9-18)7-11-4-3-5-12(16)13(11)15/h3-5,10,17-18H,6-9H2,1-2H3
InChIKeyJGUALKYALAFXDR-UHFFFAOYSA-N
MW274.76 g/mol
LogP3.04
Rot. Bonds6

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

2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol (PubChem CID 112654949) has the molecular formula C14H20ClFO2 and a molecular weight of 274.76 g/mol. Its IUPAC name is 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
PubChem CID112654949
Molecular FormulaC14H20ClFO2
Molecular Weight274.76 g/mol
Exact Mass274.11
IUPAC Name2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
SMILESCC(C)CC(CO)(CO)Cc1cccc(F)c1Cl
InChIInChI=1S/C14H20ClFO2/c1-10(2)6-14(8-17,9-18)7-11-4-3-5-12(16)13(11)15/h3-5,10,17-18H,6-9H2,1-2H3
InChIKeyJGUALKYALAFXDR-UHFFFAOYSA-N
XLogP3.04
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 53.04
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
4-[(2-chloro-3-fluorophenyl)methyl]-2,6-dimethylheptan-4-ol
CID 114865539
2-[(2-methylphenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol
CID 79450807
1-[2,2-bis(chloromethyl)-4-methylpentyl]-2-fluorobenzene
CID 79448312
1-[2,2-bis(chloromethyl)pentyl]-2-chloro-3-fluorobenzene
CID 112654957
3-[(2-chloro-3-fluorophenyl)methyl]-2-methylpentan-3-amine
CID 112653213
1-(2-chloro-3-fluorophenyl)-2-methyl-3-(2-methylpropylamino)propan-2-ol
CID 112654826
1-[2,2-bis(bromomethyl)-4-methylpentyl]-2-fluorobenzene
CID 79453288
1-(2-chloro-3-fluorophenyl)-2-phenylpropan-2-ol
CID 112652939
2-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpropane-1,3-diol
CID 102863931
1-(2-chloro-3-fluorophenyl)-2-(4-chlorophenyl)propan-2-ol
CID 112652946
3-[(2-chloro-3-fluorophenyl)methylamino]butan-1-ol
CID 112652236

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The IUPAC name of 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol (CID 112654949) is 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol.
What is the SMILES notation for 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The canonical SMILES for 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol is CC(C)CC(CO)(CO)Cc1cccc(F)c1Cl.
What is the InChIKey of 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
The InChIKey is JGUALKYALAFXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClFO2/c1-10(2)6-14(8-17,9-18)7-11-4-3-5-12(16)13(11)15/h3-5,10,17-18H,6-9H2,1-2H3.
What are the key properties of 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol?
2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol has a molecular weight of 274.76 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-fluorophenyl)methyl]-2-(2-methylpropyl)propane-1,3-diol is sourced from PubChem (CID 112654949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).