(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate

C15H11BrFNO3 — CID 27190942

IUPAC(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
SMILESNC(=O)c1ccc(COC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H11BrFNO3/c16-11-5-6-12(13(17)7-11)15(20)21-8-9-1-3-10(4-2-9)14(18)19/h1-7H,8H2,(H2,18,19)
InChIKeyDJBPICNZLANDAZ-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.04
Rot. Bonds4

About (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate

(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate (PubChem CID 27190942) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
PubChem CID27190942
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
SMILESNC(=O)c1ccc(COC(=O)c2ccc(Br)cc2F)cc1
InChIInChI=1S/C15H11BrFNO3/c16-11-5-6-12(13(17)7-11)15(20)21-8-9-1-3-10(4-2-9)14(18)19/h1-7H,8H2,(H2,18,19)
InChIKeyDJBPICNZLANDAZ-UHFFFAOYSA-N
XLogP3.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.16
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
CID 55634593
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dibenzyl 4-bromobenzene-1,2-dicarboxylate
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(4-bromophenyl)methyl 2,4-dichlorobenzoate
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benzyl 4-bromo-2-methylbenzoate
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[3-(4-ethylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-2-fluorobenzoate
CID 9388074
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4-[(4-bromo-3-fluorophenoxy)methyl]benzamide
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(4-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
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(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
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CID 27312319

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
The IUPAC name of (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate (CID 27190942) is (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate.
What is the SMILES notation for (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
The canonical SMILES for (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate is NC(=O)c1ccc(COC(=O)c2ccc(Br)cc2F)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
The InChIKey is DJBPICNZLANDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-11-5-6-12(13(17)7-11)15(20)21-8-9-1-3-10(4-2-9)14(18)19/h1-7H,8H2,(H2,18,19).
What are the key properties of (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate has a molecular weight of 352.16 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 27190942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).