(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate

C15H12F3NO2 — CID 103297871

IUPAC(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2cc(F)cc(F)c2)c1F
InChIInChI=1S/C15H12F3NO2/c1-8-2-12(19)6-13(14(8)18)15(20)21-7-9-3-10(16)5-11(17)4-9/h2-6H,7,19H2,1H3
InChIKeyQWLUPTNSHCLLMU-UHFFFAOYSA-N
MW295.26 g/mol
LogP3.35
Rot. Bonds3

About (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate

(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297871) has the molecular formula C15H12F3NO2 and a molecular weight of 295.26 g/mol. Its IUPAC name is (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297871
Molecular FormulaC15H12F3NO2
Molecular Weight295.26 g/mol
Exact Mass295.08
IUPAC Name(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2cc(F)cc(F)c2)c1F
InChIInChI=1S/C15H12F3NO2/c1-8-2-12(19)6-13(14(8)18)15(20)21-7-9-3-10(16)5-11(17)4-9/h2-6H,7,19H2,1H3
InChIKeyQWLUPTNSHCLLMU-UHFFFAOYSA-N
XLogP3.35
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 53.35
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

benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297939
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
(3-bromo-5-fluorophenyl)methyl 5-amino-2-methylbenzoate
CID 79708511
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057
2-pyridin-4-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297942
(2-propan-2-yl-1,2,4-triazol-3-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103298029

Frequently Asked Questions

What is the IUPAC name of (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297871) is (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCc2cc(F)cc(F)c2)c1F.
What is the InChIKey of (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is QWLUPTNSHCLLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F3NO2/c1-8-2-12(19)6-13(14(8)18)15(20)21-7-9-3-10(16)5-11(17)4-9/h2-6H,7,19H2,1H3.
What are the key properties of (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 295.26 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).