3-fluoropropyl 3-amino-4-methoxybenzoate

C11H14FNO3 — CID 81113544

IUPAC3-fluoropropyl 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCF)cc1N
InChIInChI=1S/C11H14FNO3/c1-15-10-4-3-8(7-9(10)13)11(14)16-6-2-5-12/h3-4,7H,2,5-6,13H2,1H3
InChIKeyVQOYMYQBAVVQMX-UHFFFAOYSA-N
MW227.24 g/mol
LogP1.79
Rot. Bonds5

About 3-fluoropropyl 3-amino-4-methoxybenzoate

3-fluoropropyl 3-amino-4-methoxybenzoate (PubChem CID 81113544) has the molecular formula C11H14FNO3 and a molecular weight of 227.24 g/mol. Its IUPAC name is 3-fluoropropyl 3-amino-4-methoxybenzoate.

Molecular Properties

Compound Name3-fluoropropyl 3-amino-4-methoxybenzoate
PubChem CID81113544
Molecular FormulaC11H14FNO3
Molecular Weight227.24 g/mol
Exact Mass227.10
IUPAC Name3-fluoropropyl 3-amino-4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCCCF)cc1N
InChIInChI=1S/C11H14FNO3/c1-15-10-4-3-8(7-9(10)13)11(14)16-6-2-5-12/h3-4,7H,2,5-6,13H2,1H3
InChIKeyVQOYMYQBAVVQMX-UHFFFAOYSA-N
XLogP1.79
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.24
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

hexyl 3-amino-4-methoxybenzoate
CID 61310261
4-cyanobutyl 3-amino-4-methoxybenzoate
CID 54965689
2-propan-2-yloxyethyl 3-amino-4-methoxybenzoate
CID 61308324
3-fluoropropyl 4-amino-3-fluorobenzoate
CID 81114032
(5-fluoro-2-methylphenyl)methyl 3-amino-4-methoxybenzoate
CID 105374614
hexadecyl 4-amino-3-methoxybenzoate
CID 154161759
3-(3-amino-4-methoxybenzoyl)oxy-2,2-dimethylpropanoic acid
CID 79619680
2-morpholin-4-ylethyl 3-amino-4-methoxybenzoate
CID 61321668
3-(4-hydroxy-3-methoxybenzoyl)oxypropyl 4-hydroxy-3-methoxybenzoate
CID 45376005
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
[2-(2-methoxyethylamino)-2-oxoethyl] 3-amino-4-methoxybenzoate
CID 61485706
(2,4-difluorophenyl)methyl 3-amino-4-methoxybenzoate
CID 62197080

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 3-amino-4-methoxybenzoate?
The IUPAC name of 3-fluoropropyl 3-amino-4-methoxybenzoate (CID 81113544) is 3-fluoropropyl 3-amino-4-methoxybenzoate.
What is the SMILES notation for 3-fluoropropyl 3-amino-4-methoxybenzoate?
The canonical SMILES for 3-fluoropropyl 3-amino-4-methoxybenzoate is COc1ccc(C(=O)OCCCF)cc1N.
What is the InChIKey of 3-fluoropropyl 3-amino-4-methoxybenzoate?
The InChIKey is VQOYMYQBAVVQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO3/c1-15-10-4-3-8(7-9(10)13)11(14)16-6-2-5-12/h3-4,7H,2,5-6,13H2,1H3.
What are the key properties of 3-fluoropropyl 3-amino-4-methoxybenzoate?
3-fluoropropyl 3-amino-4-methoxybenzoate has a molecular weight of 227.24 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoropropyl 3-amino-4-methoxybenzoate is sourced from PubChem (CID 81113544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).