propyl 2-amino-4,6-difluoro-3-methoxybenzoate

C11H13F2NO3 — CID 80714097

IUPACpropyl 2-amino-4,6-difluoro-3-methoxybenzoate
SMILESCCCOC(=O)c1c(F)cc(F)c(OC)c1N
InChIInChI=1S/C11H13F2NO3/c1-3-4-17-11(15)8-6(12)5-7(13)10(16-2)9(8)14/h5H,3-4,14H2,1-2H3
InChIKeyQMGWAPPAARUBPD-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.12
Rot. Bonds4

About propyl 2-amino-4,6-difluoro-3-methoxybenzoate

propyl 2-amino-4,6-difluoro-3-methoxybenzoate (PubChem CID 80714097) has the molecular formula C11H13F2NO3 and a molecular weight of 245.22 g/mol. Its IUPAC name is propyl 2-amino-4,6-difluoro-3-methoxybenzoate.

Molecular Properties

Compound Namepropyl 2-amino-4,6-difluoro-3-methoxybenzoate
PubChem CID80714097
Molecular FormulaC11H13F2NO3
Molecular Weight245.22 g/mol
Exact Mass245.09
IUPAC Namepropyl 2-amino-4,6-difluoro-3-methoxybenzoate
SMILESCCCOC(=O)c1c(F)cc(F)c(OC)c1N
InChIInChI=1S/C11H13F2NO3/c1-3-4-17-11(15)8-6(12)5-7(13)10(16-2)9(8)14/h5H,3-4,14H2,1-2H3
InChIKeyQMGWAPPAARUBPD-UHFFFAOYSA-N
XLogP2.12
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

propyl 2-fluoro-6-methoxybenzoate
CID 65433073
propyl 2-amino-6-fluorobenzoate
CID 43443196
propyl 3,4,5-trifluorobenzoate
CID 63186256
propyl 2,3,4,5-tetrafluorobenzoate
CID 78968858
propyl 2-amino-3-methyl-6-methylsulfanylbenzoate
CID 103996560
propyl 3-amino-4-fluorobenzoate
CID 60834719
propyl 2-fluoro-6-methylbenzoate
CID 135122544
propyl 2-chloro-6-fluorobenzoate
CID 43389524
propyl 3-amino-5-fluoro-4-methylbenzoate
CID 61308274
propyl 6-fluoro-4-methoxy-2-methyl-5-(trifluoromethyl)pyridine-3-carboxylate
CID 178173663
dipropyl 5-amino-2-hydroxy-4,6-dimethylbenzene-1,3-dicarboxylate
CID 56971607
dipropyl 5-methoxybenzene-1,3-dicarboxylate
CID 20702798

Frequently Asked Questions

What is the IUPAC name of propyl 2-amino-4,6-difluoro-3-methoxybenzoate?
The IUPAC name of propyl 2-amino-4,6-difluoro-3-methoxybenzoate (CID 80714097) is propyl 2-amino-4,6-difluoro-3-methoxybenzoate.
What is the SMILES notation for propyl 2-amino-4,6-difluoro-3-methoxybenzoate?
The canonical SMILES for propyl 2-amino-4,6-difluoro-3-methoxybenzoate is CCCOC(=O)c1c(F)cc(F)c(OC)c1N.
What is the InChIKey of propyl 2-amino-4,6-difluoro-3-methoxybenzoate?
The InChIKey is QMGWAPPAARUBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO3/c1-3-4-17-11(15)8-6(12)5-7(13)10(16-2)9(8)14/h5H,3-4,14H2,1-2H3.
What are the key properties of propyl 2-amino-4,6-difluoro-3-methoxybenzoate?
propyl 2-amino-4,6-difluoro-3-methoxybenzoate has a molecular weight of 245.22 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-amino-4,6-difluoro-3-methoxybenzoate is sourced from PubChem (CID 80714097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).