3-hydroxybutyl 2-amino-4,5-difluorobenzoate

C11H13F2NO3 — CID 113399069

IUPAC3-hydroxybutyl 2-amino-4,5-difluorobenzoate
SMILESCC(O)CCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C11H13F2NO3/c1-6(15)2-3-17-11(16)7-4-8(12)9(13)5-10(7)14/h4-6,15H,2-3,14H2,1H3
InChIKeyLNMILLLQRZSUDC-UHFFFAOYSA-N
MW245.22 g/mol
LogP1.47
Rot. Bonds4

About 3-hydroxybutyl 2-amino-4,5-difluorobenzoate

3-hydroxybutyl 2-amino-4,5-difluorobenzoate (PubChem CID 113399069) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is 3-hydroxybutyl 2-amino-4,5-difluorobenzoate.

Molecular Properties

Compound Name3-hydroxybutyl 2-amino-4,5-difluorobenzoate
PubChem CID113399069
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Name3-hydroxybutyl 2-amino-4,5-difluorobenzoate
SMILESCC(O)CCOC(=O)c1cc(F)c(F)cc1N
InChIInChI=1S/C11H13F2NO3/c1-6(15)2-3-17-11(16)7-4-8(12)9(13)5-10(7)14/h4-6,15H,2-3,14H2,1H3
InChIKeyLNMILLLQRZSUDC-UHFFFAOYSA-N
XLogP1.47
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-hydroxybutyl 4-amino-2,5-difluorobenzoate
CID 113442940
(3-methoxy-3-oxopropyl) 2-amino-4,5-difluorobenzoate
CID 63950147
2-[(2-methylpropan-2-yl)oxy]ethyl 2-amino-4,5-difluorobenzoate
CID 112688666
propan-2-yl 2-amino-4,5-difluorobenzoate
CID 60835801
2-amino-4,5-difluoro-N-(4-hydroxypentyl)benzamide
CID 106118883
2-(trifluoromethylsulfanyl)ethyl 2-amino-4,5-difluorobenzoate
CID 116617284
3-hydroxybutyl 3,4,5-trihydroxybenzoate
CID 164521131
3-hydroxybutyl 5-amino-2,3-dichlorobenzoate
CID 107199119
2-(2-methylpyrazol-3-yl)ethyl 2-amino-4,5-difluorobenzoate
CID 103013618
2-amino-4,5-difluoro-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 55135434
2-amino-4,5-difluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83177939
nonyl 4-amino-2,5-difluorobenzoate
CID 104700308

Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutyl 2-amino-4,5-difluorobenzoate?
The IUPAC name of 3-hydroxybutyl 2-amino-4,5-difluorobenzoate (CID 113399069) is 3-hydroxybutyl 2-amino-4,5-difluorobenzoate.
What is the SMILES notation for 3-hydroxybutyl 2-amino-4,5-difluorobenzoate?
The canonical SMILES for 3-hydroxybutyl 2-amino-4,5-difluorobenzoate is CC(O)CCOC(=O)c1cc(F)c(F)cc1N.
What is the InChIKey of 3-hydroxybutyl 2-amino-4,5-difluorobenzoate?
The InChIKey is LNMILLLQRZSUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-6(15)2-3-17-11(16)7-4-8(12)9(13)5-10(7)14/h4-6,15H,2-3,14H2,1H3.
What are the key properties of 3-hydroxybutyl 2-amino-4,5-difluorobenzoate?
3-hydroxybutyl 2-amino-4,5-difluorobenzoate has a molecular weight of 245.22 g/mol, XLogP of 1.47, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutyl 2-amino-4,5-difluorobenzoate is sourced from PubChem (CID 113399069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).