propyl 3-amino-5-fluoro-4-methylbenzoate

C11H14FNO2 — CID 61308274

IUPACpropyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCCCOC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C11H14FNO2/c1-3-4-15-11(14)8-5-9(12)7(2)10(13)6-8/h5-6H,3-4,13H2,1-2H3
InChIKeyOXSGZFUQGKAHKL-UHFFFAOYSA-N
MW211.24 g/mol
LogP2.28
Rot. Bonds3

About propyl 3-amino-5-fluoro-4-methylbenzoate

propyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61308274) has the molecular formula C11H14FNO2 and a molecular weight of 211.24 g/mol. Its IUPAC name is propyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Namepropyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61308274
Molecular FormulaC11H14FNO2
Molecular Weight211.24 g/mol
Exact Mass211.10
IUPAC Namepropyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCCCOC(=O)c1cc(N)c(C)c(F)c1
InChIInChI=1S/C11H14FNO2/c1-3-4-15-11(14)8-5-9(12)7(2)10(13)6-8/h5-6H,3-4,13H2,1-2H3
InChIKeyOXSGZFUQGKAHKL-UHFFFAOYSA-N
XLogP2.28
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxyethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61309264
propyl 3,4,5-trifluorobenzoate
CID 63186256
3-methylbutyl 3-amino-5-fluoro-4-methylbenzoate
CID 61310243
2-(2-hydroxyethoxy)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 61314529
2-(trifluoromethylsulfanyl)ethyl 3-amino-5-fluoro-4-methylbenzoate
CID 116617277
propyl 3-amino-4-fluorobenzoate
CID 60834719
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
3-phenylpropyl 3-amino-5-fluoro-4-methylbenzoate
CID 61315466
(4-cyano-4-methylpentyl) 3-amino-5-fluoro-4-methylbenzoate
CID 65254924
[2-oxo-2-(pentan-3-ylamino)ethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61489712
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 3-amino-5-fluoro-4-methylbenzoate
CID 61486257
dipropyl 5-aminobenzene-1,3-dicarboxylate
CID 71344952

Frequently Asked Questions

What is the IUPAC name of propyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of propyl 3-amino-5-fluoro-4-methylbenzoate (CID 61308274) is propyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for propyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for propyl 3-amino-5-fluoro-4-methylbenzoate is CCCOC(=O)c1cc(N)c(C)c(F)c1.
What is the InChIKey of propyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is OXSGZFUQGKAHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO2/c1-3-4-15-11(14)8-5-9(12)7(2)10(13)6-8/h5-6H,3-4,13H2,1-2H3.
What are the key properties of propyl 3-amino-5-fluoro-4-methylbenzoate?
propyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 211.24 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61308274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).