3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol

C16H23ClFNO2 — CID 163857899

IUPAC3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol
SMILESCN1CCC(Cc2ccc(Cl)c(F)c2)(CC(O)CO)CC1
InChIInChI=1S/C16H23ClFNO2/c1-19-6-4-16(5-7-19,10-13(21)11-20)9-12-2-3-14(17)15(18)8-12/h2-3,8,13,20-21H,4-7,9-11H2,1H3
InChIKeyVJUGTGHOVHAURC-UHFFFAOYSA-N
MW315.82 g/mol
LogP2.48
Rot. Bonds5

About 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol

3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol (PubChem CID 163857899) has the molecular formula C16H23ClFNO2 and a molecular weight of 315.82 g/mol. Its IUPAC name is 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol.

Molecular Properties

Compound Name3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol
PubChem CID163857899
Molecular FormulaC16H23ClFNO2
Molecular Weight315.82 g/mol
Exact Mass315.14
IUPAC Name3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol
SMILESCN1CCC(Cc2ccc(Cl)c(F)c2)(CC(O)CO)CC1
InChIInChI=1S/C16H23ClFNO2/c1-19-6-4-16(5-7-19,10-13(21)11-20)9-12-2-3-14(17)15(18)8-12/h2-3,8,13,20-21H,4-7,9-11H2,1H3
InChIKeyVJUGTGHOVHAURC-UHFFFAOYSA-N
XLogP2.48
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.82
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol?
The IUPAC name of 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol (CID 163857899) is 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol.
What is the SMILES notation for 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol?
The canonical SMILES for 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol is CN1CCC(Cc2ccc(Cl)c(F)c2)(CC(O)CO)CC1.
What is the InChIKey of 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol?
The InChIKey is VJUGTGHOVHAURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClFNO2/c1-19-6-4-16(5-7-19,10-13(21)11-20)9-12-2-3-14(17)15(18)8-12/h2-3,8,13,20-21H,4-7,9-11H2,1H3.
What are the key properties of 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol?
3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol has a molecular weight of 315.82 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-chloro-3-fluorophenyl)methyl]-1-methylpiperidin-4-yl]propane-1,2-diol is sourced from PubChem (CID 163857899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).