(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate

C12H9BrFNO2S — CID 113227804

IUPAC(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C12H9BrFNO2S/c13-11-4-2-8(18-11)6-17-12(16)9-3-1-7(14)5-10(9)15/h1-5H,6,15H2
InChIKeyPHSRIHHWVMIWBS-UHFFFAOYSA-N
MW330.18 g/mol
LogP3.59
Rot. Bonds3

About (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate

(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate (PubChem CID 113227804) has the molecular formula C12H9BrFNO2S and a molecular weight of 330.18 g/mol. Its IUPAC name is (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate.

Molecular Properties

Compound Name(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
PubChem CID113227804
Molecular FormulaC12H9BrFNO2S
Molecular Weight330.18 g/mol
Exact Mass328.95
IUPAC Name(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate
SMILESNc1cc(F)ccc1C(=O)OCc1ccc(Br)s1
InChIInChI=1S/C12H9BrFNO2S/c13-11-4-2-8(18-11)6-17-12(16)9-3-1-7(14)5-10(9)15/h1-5H,6,15H2
InChIKeyPHSRIHHWVMIWBS-UHFFFAOYSA-N
XLogP3.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 53.59
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

(5-bromothiophen-2-yl)methyl 2-aminobenzoate
CID 61322219
(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
(5-bromothiophen-2-yl)methyl 4-amino-3-chlorobenzoate
CID 78998257
(5-ethylthiophen-2-yl)methyl 2,4-diaminobenzoate
CID 61322167
(5-bromothiophen-2-yl)methyl 4-amino-1-methylpyrrole-2-carboxylate
CID 61323041
(5-bromothiophen-2-yl)methyl 2-amino-6-chlorobenzoate
CID 63662744
(3-chloro-4-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 103040783
(2-bromo-4-fluorophenyl)methyl 2-aminobenzoate
CID 60730709
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 2-amino-4-fluorobenzoate
CID 16612092
(5-bromothiophen-2-yl)methyl 4-amino-1-cyclopropylpyrrole-2-carboxylate
CID 61314371
2-(4-fluorophenoxy)ethyl 2-amino-4-fluorobenzoate
CID 30764854
(2-cyanophenyl)methyl 2-amino-4-fluorobenzoate
CID 115578116

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate?
The IUPAC name of (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate (CID 113227804) is (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate.
What is the SMILES notation for (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate?
The canonical SMILES for (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate is Nc1cc(F)ccc1C(=O)OCc1ccc(Br)s1.
What is the InChIKey of (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate?
The InChIKey is PHSRIHHWVMIWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFNO2S/c13-11-4-2-8(18-11)6-17-12(16)9-3-1-7(14)5-10(9)15/h1-5H,6,15H2.
What are the key properties of (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate?
(5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate has a molecular weight of 330.18 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-2-yl)methyl 2-amino-4-fluorobenzoate is sourced from PubChem (CID 113227804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).