(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate

C16H15BrFNO2 — CID 102706123

IUPAC(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2ccc(Br)cc2F)cc1N
InChIInChI=1S/C16H15BrFNO2/c1-9-5-10(2)15(19)7-13(9)16(20)21-8-11-3-4-12(17)6-14(11)18/h3-7H,8,19H2,1-2H3
InChIKeyGGBGODFTZHDURB-UHFFFAOYSA-N
MW352.20 g/mol
LogP4.14
Rot. Bonds3

About (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate

(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate (PubChem CID 102706123) has the molecular formula C16H15BrFNO2 and a molecular weight of 352.20 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
PubChem CID102706123
Molecular FormulaC16H15BrFNO2
Molecular Weight352.20 g/mol
Exact Mass351.03
IUPAC Name(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
SMILESCc1cc(C)c(C(=O)OCc2ccc(Br)cc2F)cc1N
InChIInChI=1S/C16H15BrFNO2/c1-9-5-10(2)15(19)7-13(9)16(20)21-8-11-3-4-12(17)6-14(11)18/h3-7H,8,19H2,1-2H3
InChIKeyGGBGODFTZHDURB-UHFFFAOYSA-N
XLogP4.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 54.14
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

(4-bromo-2-fluorophenyl)methyl 4-amino-3-methylbenzoate
CID 61320680
(4-fluoro-2-methylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706195
(5-chloro-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 103049423
(2,6-dimethylphenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706186
(2,4-difluorophenyl)methyl 3-amino-5-bromo-2-methylbenzoate
CID 107873911
(4-chlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706084
(2,6-dichlorophenyl)methyl 5-amino-2,4-dimethylbenzoate
CID 102706266
5-amino-N-(4-bromo-2-fluorophenyl)-2,4-dimethylbenzamide
CID 102704921
(2,5-dimethylphenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62815629
(4-bromo-2-fluorophenyl)methyl 4-amino-1-propan-2-ylpyrrole-2-carboxylate
CID 61315867
4-amino-3-[(4-bromo-2-fluorophenyl)methoxy]benzoic acid
CID 43438829
2-O-[(4-bromo-2-fluorophenyl)methyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 7278355

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate (CID 102706123) is (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate is Cc1cc(C)c(C(=O)OCc2ccc(Br)cc2F)cc1N.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
The InChIKey is GGBGODFTZHDURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO2/c1-9-5-10(2)15(19)7-13(9)16(20)21-8-11-3-4-12(17)6-14(11)18/h3-7H,8,19H2,1-2H3.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate?
(4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate has a molecular weight of 352.20 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 5-amino-2,4-dimethylbenzoate is sourced from PubChem (CID 102706123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).