(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate

C16H16FNO2 — CID 103297939

IUPAC(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1ccccc1COC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C16H16FNO2/c1-10-5-3-4-6-12(10)9-20-16(19)14-8-13(18)7-11(2)15(14)17/h3-8H,9,18H2,1-2H3
InChIKeyGGQDZTZSDRTJTB-UHFFFAOYSA-N
MW273.31 g/mol
LogP3.38
Rot. Bonds3

About (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate

(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297939) has the molecular formula C16H16FNO2 and a molecular weight of 273.31 g/mol. Its IUPAC name is (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297939
Molecular FormulaC16H16FNO2
Molecular Weight273.31 g/mol
Exact Mass273.12
IUPAC Name(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1ccccc1COC(=O)c1cc(N)cc(C)c1F
InChIInChI=1S/C16H16FNO2/c1-10-5-3-4-6-12(10)9-20-16(19)14-8-13(18)7-11(2)15(14)17/h3-8H,9,18H2,1-2H3
InChIKeyGGQDZTZSDRTJTB-UHFFFAOYSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 53.38
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

(5-fluoro-2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297925
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
(3,5-difluorophenyl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297871
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297900
(2-methylphenyl)methyl 4-amino-2-chlorobenzoate
CID 61238994
2-thiophen-3-ylethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297955
6-hydroxyhexyl 5-amino-2-fluoro-3-methylbenzoate
CID 107706269
2-propan-2-yloxyethyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297819
(2-carbamoylphenyl)methyl 5-amino-2-methylbenzoate
CID 61322116
3-methylsulfonylpropyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297902
(2-methylphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 7766882
[3-(dimethylamino)-3-oxopropyl] 5-amino-2-fluoro-3-methylbenzoate
CID 103298057

Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297939) is (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate is Cc1ccccc1COC(=O)c1cc(N)cc(C)c1F.
What is the InChIKey of (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is GGQDZTZSDRTJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2/c1-10-5-3-4-6-12(10)9-20-16(19)14-8-13(18)7-11(2)15(14)17/h3-8H,9,18H2,1-2H3.
What are the key properties of (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate?
(2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 273.31 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)methyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).