(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate

C13H11BrFNO2S — CID 103297900

IUPAC(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2cc(Br)cs2)c1F
InChIInChI=1S/C13H11BrFNO2S/c1-7-2-9(16)4-11(12(7)15)13(17)18-5-10-3-8(14)6-19-10/h2-4,6H,5,16H2,1H3
InChIKeyFGGZMLCKXQSGFC-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.90
Rot. Bonds3

About (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate

(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate (PubChem CID 103297900) has the molecular formula C13H11BrFNO2S and a molecular weight of 344.21 g/mol. Its IUPAC name is (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate.

Molecular Properties

Compound Name(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
PubChem CID103297900
Molecular FormulaC13H11BrFNO2S
Molecular Weight344.21 g/mol
Exact Mass342.97
IUPAC Name(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate
SMILESCc1cc(N)cc(C(=O)OCc2cc(Br)cs2)c1F
InChIInChI=1S/C13H11BrFNO2S/c1-7-2-9(16)4-11(12(7)15)13(17)18-5-10-3-8(14)6-19-10/h2-4,6H,5,16H2,1H3
InChIKeyFGGZMLCKXQSGFC-UHFFFAOYSA-N
XLogP3.90
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
benzyl 5-amino-2-fluoro-3-methylbenzoate
CID 103297807
(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 3-amino-2-bromobenzoate
CID 113367174
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
(5-amino-2-fluoro-3-methylphenyl)-(2,5-dibromothiophen-3-yl)methanone
CID 103298331
(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 (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The IUPAC name of (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate (CID 103297900) is (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate.
What is the SMILES notation for (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The canonical SMILES for (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate is Cc1cc(N)cc(C(=O)OCc2cc(Br)cs2)c1F.
What is the InChIKey of (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
The InChIKey is FGGZMLCKXQSGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFNO2S/c1-7-2-9(16)4-11(12(7)15)13(17)18-5-10-3-8(14)6-19-10/h2-4,6H,5,16H2,1H3.
What are the key properties of (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate?
(4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate has a molecular weight of 344.21 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromothiophen-2-yl)methyl 5-amino-2-fluoro-3-methylbenzoate is sourced from PubChem (CID 103297900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).