benzyl 5-amino-2-fluoro-3-methylbenzoate

C15H14FNO2 — CID 103297807

IUPACbenzyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C15H14FNO2/c1-10-7-12(17)8-13(14(10)16)15(18)19-9-11-5-3-2-4-6-11/h2-8H,9,17H2,1H3
InChIKeyKJBYCEYLWLVDKF-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.07
Rot. Bonds3

About benzyl 5-amino-2-fluoro-3-methylbenzoate

benzyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297807) has the molecular formula C15H14FNO2 and a molecular weight of 259.28 g/mol. Its IUPAC name is benzyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Namebenzyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297807
Molecular FormulaC15H14FNO2
Molecular Weight259.28 g/mol
Exact Mass259.10
IUPAC Namebenzyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2ccccc2)c1F
InChIInChI=1S/C15H14FNO2/c1-10-7-12(17)8-13(14(10)16)15(18)19-9-11-5-3-2-4-6-11/h2-8H,9,17H2,1H3
InChIKeyKJBYCEYLWLVDKF-UHFFFAOYSA-N
XLogP3.07
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.07
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-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
tribenzyl 5-aminobenzene-1,2,3-tricarboxylate
CID 166736546
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
5-amino-N-benzyl-N-ethyl-2-fluoro-3-methylbenzamide
CID 103295866
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
benzyl 5-amino-2-(dimethylamino)benzoate
CID 61310016

Frequently Asked Questions

What is the IUPAC name of benzyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of benzyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297807) is benzyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for benzyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for benzyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCc2ccccc2)c1F.
What is the InChIKey of benzyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is KJBYCEYLWLVDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2/c1-10-7-12(17)8-13(14(10)16)15(18)19-9-11-5-3-2-4-6-11/h2-8H,9,17H2,1H3.
What are the key properties of benzyl 5-amino-2-fluoro-3-methylbenzoate?
benzyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 259.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).