[2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate

C13H18FNO3 — CID 13475612

IUPAC[2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate
SMILESCC(C)NCC(O)COC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-9(2)15-7-12(16)8-18-13(17)10-3-5-11(14)6-4-10/h3-6,9,12,15-16H,7-8H2,1-2H3
InChIKeyCAADCJBWTYVWPX-UHFFFAOYSA-N
MW255.29 g/mol
LogP1.34
Rot. Bonds6

About [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate

[2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate (PubChem CID 13475612) has the molecular formula C13H18FNO3 and a molecular weight of 255.29 g/mol. Its IUPAC name is [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate
PubChem CID13475612
Molecular FormulaC13H18FNO3
Molecular Weight255.29 g/mol
Exact Mass255.13
IUPAC Name[2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate
SMILESCC(C)NCC(O)COC(=O)c1ccc(F)cc1
InChIInChI=1S/C13H18FNO3/c1-9(2)15-7-12(16)8-18-13(17)10-3-5-11(14)6-4-10/h3-6,9,12,15-16H,7-8H2,1-2H3
InChIKeyCAADCJBWTYVWPX-UHFFFAOYSA-N
XLogP1.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.29
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate?
The IUPAC name of [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate (CID 13475612) is [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate.
What is the SMILES notation for [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate?
The canonical SMILES for [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate is CC(C)NCC(O)COC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate?
The InChIKey is CAADCJBWTYVWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FNO3/c1-9(2)15-7-12(16)8-18-13(17)10-3-5-11(14)6-4-10/h3-6,9,12,15-16H,7-8H2,1-2H3.
What are the key properties of [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate?
[2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate has a molecular weight of 255.29 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(propan-2-ylamino)propyl] 4-fluorobenzoate is sourced from PubChem (CID 13475612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).