2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol

C13H18ClFO2 — CID 79450730

IUPAC2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFO2/c1-2-6-13(8-16,9-17)7-10-11(14)4-3-5-12(10)15/h3-5,16-17H,2,6-9H2,1H3
InChIKeyFDIMJJNABYINPF-UHFFFAOYSA-N
MW260.74 g/mol
LogP2.79
Rot. Bonds6

About 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol

2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol (PubChem CID 79450730) has the molecular formula C13H18ClFO2 and a molecular weight of 260.74 g/mol. Its IUPAC name is 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
PubChem CID79450730
Molecular FormulaC13H18ClFO2
Molecular Weight260.74 g/mol
Exact Mass260.10
IUPAC Name2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
SMILESCCCC(CO)(CO)Cc1c(F)cccc1Cl
InChIInChI=1S/C13H18ClFO2/c1-2-6-13(8-16,9-17)7-10-11(14)4-3-5-12(10)15/h3-5,16-17H,2,6-9H2,1H3
InChIKeyFDIMJJNABYINPF-UHFFFAOYSA-N
XLogP2.79
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.74
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-2,6-difluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 106273886
1-(2-chloro-6-fluorophenyl)-2-phenylpentan-2-amine
CID 63408457
2-[2,2-bis(bromomethyl)pentyl]-1,3-dichlorobenzene
CID 79453631
2-[(2-chloro-6-fluorophenyl)methyl]-N,2-diethylhexan-1-amine
CID 63507037
3-[(2-chloro-6-fluorophenyl)methyl]heptan-3-amine
CID 65020419
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
2-[(2-chloro-6-fluorophenyl)methyl]-2-ethyl-N-(2-methylpropyl)butan-1-amine
CID 63507266
1-(2-chloro-6-fluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 61496162
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899828
2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-(2-methylphenyl)propan-1-ol
CID 106506065
1-(2-chloro-6-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656406
2-(aminomethyl)-2-[(2-chlorophenyl)methyl]pentan-1-ol
CID 106506462

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol?
The IUPAC name of 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol (CID 79450730) is 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol.
What is the SMILES notation for 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol?
The canonical SMILES for 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol is CCCC(CO)(CO)Cc1c(F)cccc1Cl.
What is the InChIKey of 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol?
The InChIKey is FDIMJJNABYINPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClFO2/c1-2-6-13(8-16,9-17)7-10-11(14)4-3-5-12(10)15/h3-5,16-17H,2,6-9H2,1H3.
What are the key properties of 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol?
2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol has a molecular weight of 260.74 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol is sourced from PubChem (CID 79450730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).