(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate

C12H8BrFO2S — CID 78902302

IUPAC(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)c1sccc1Br
InChIInChI=1S/C12H8BrFO2S/c13-10-4-5-17-11(10)12(15)16-7-8-2-1-3-9(14)6-8/h1-6H,7H2
InChIKeyRICPHBKFGQLVCS-UHFFFAOYSA-N
MW315.16 g/mol
LogP4.01
Rot. Bonds3

About (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate

(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate (PubChem CID 78902302) has the molecular formula C12H8BrFO2S and a molecular weight of 315.16 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
PubChem CID78902302
Molecular FormulaC12H8BrFO2S
Molecular Weight315.16 g/mol
Exact Mass313.94
IUPAC Name(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate
SMILESO=C(OCc1cccc(F)c1)c1sccc1Br
InChIInChI=1S/C12H8BrFO2S/c13-10-4-5-17-11(10)12(15)16-7-8-2-1-3-9(14)6-8/h1-6H,7H2
InChIKeyRICPHBKFGQLVCS-UHFFFAOYSA-N
XLogP4.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.16
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate (CID 78902302) is (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate is O=C(OCc1cccc(F)c1)c1sccc1Br.
What is the InChIKey of (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate?
The InChIKey is RICPHBKFGQLVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFO2S/c13-10-4-5-17-11(10)12(15)16-7-8-2-1-3-9(14)6-8/h1-6H,7H2.
What are the key properties of (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate?
(3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate has a molecular weight of 315.16 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 3-bromothiophene-2-carboxylate is sourced from PubChem (CID 78902302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).