2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate

C16H16FNO3 — CID 61308328

IUPAC2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCOc2ccccc2)cc1F
InChIInChI=1S/C16H16FNO3/c1-11-14(17)9-12(10-15(11)18)16(19)21-8-7-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,18H2,1H3
InChIKeyPXPAOGJIQQFPOG-UHFFFAOYSA-N
MW289.31 g/mol
LogP2.95
Rot. Bonds5

About 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate

2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate (PubChem CID 61308328) has the molecular formula C16H16FNO3 and a molecular weight of 289.31 g/mol. Its IUPAC name is 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate.

Molecular Properties

Compound Name2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate
PubChem CID61308328
Molecular FormulaC16H16FNO3
Molecular Weight289.31 g/mol
Exact Mass289.11
IUPAC Name2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate
SMILESCc1c(N)cc(C(=O)OCCOc2ccccc2)cc1F
InChIInChI=1S/C16H16FNO3/c1-11-14(17)9-12(10-15(11)18)16(19)21-8-7-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,18H2,1H3
InChIKeyPXPAOGJIQQFPOG-UHFFFAOYSA-N
XLogP2.95
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.31
LogP ≤ 52.95
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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Frequently Asked Questions

What is the IUPAC name of 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate?
The IUPAC name of 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate (CID 61308328) is 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate.
What is the SMILES notation for 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate?
The canonical SMILES for 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate is Cc1c(N)cc(C(=O)OCCOc2ccccc2)cc1F.
What is the InChIKey of 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate?
The InChIKey is PXPAOGJIQQFPOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO3/c1-11-14(17)9-12(10-15(11)18)16(19)21-8-7-20-13-5-3-2-4-6-13/h2-6,9-10H,7-8,18H2,1H3.
What are the key properties of 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate?
2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate has a molecular weight of 289.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxyethyl 3-amino-5-fluoro-4-methylbenzoate is sourced from PubChem (CID 61308328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).