3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol

C10H13ClFNO2 — CID 66178012

IUPAC3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFNO2/c11-9-2-1-7(3-10(9)12)4-13-5-8(15)6-14/h1-3,8,13-15H,4-6H2
InChIKeyOKPIABUIMPHLQG-UHFFFAOYSA-N
MW233.67 g/mol
LogP0.92
Rot. Bonds5

About 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol

3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol (PubChem CID 66178012) has the molecular formula C10H13ClFNO2 and a molecular weight of 233.67 g/mol. Its IUPAC name is 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol.

Molecular Properties

Compound Name3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol
PubChem CID66178012
Molecular FormulaC10H13ClFNO2
Molecular Weight233.67 g/mol
Exact Mass233.06
IUPAC Name3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol
SMILESOCC(O)CNCc1ccc(Cl)c(F)c1
InChIInChI=1S/C10H13ClFNO2/c11-9-2-1-7(3-10(9)12)4-13-5-8(15)6-14/h1-3,8,13-15H,4-6H2
InChIKeyOKPIABUIMPHLQG-UHFFFAOYSA-N
XLogP0.92
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.67
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol?
The IUPAC name of 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol (CID 66178012) is 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol.
What is the SMILES notation for 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol?
The canonical SMILES for 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol is OCC(O)CNCc1ccc(Cl)c(F)c1.
What is the InChIKey of 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol?
The InChIKey is OKPIABUIMPHLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClFNO2/c11-9-2-1-7(3-10(9)12)4-13-5-8(15)6-14/h1-3,8,13-15H,4-6H2.
What are the key properties of 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol?
3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol has a molecular weight of 233.67 g/mol, XLogP of 0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3-fluorophenyl)methylamino]propane-1,2-diol is sourced from PubChem (CID 66178012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).