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

C15H11BrFNO3 — CID 55634593

IUPAC(3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C15H11BrFNO3/c16-11-4-5-12(13(17)7-11)15(20)21-8-9-2-1-3-10(6-9)14(18)19/h1-7H,8H2,(H2,18,19)
InChIKeyAFYZFVICGBIJRN-UHFFFAOYSA-N
MW352.16 g/mol
LogP3.04
Rot. Bonds4

About (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate

(3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate (PubChem CID 55634593) has the molecular formula C15H11BrFNO3 and a molecular weight of 352.16 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
PubChem CID55634593
Molecular FormulaC15H11BrFNO3
Molecular Weight352.16 g/mol
Exact Mass350.99
IUPAC Name(3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
SMILESNC(=O)c1cccc(COC(=O)c2ccc(Br)cc2F)c1
InChIInChI=1S/C15H11BrFNO3/c16-11-4-5-12(13(17)7-11)15(20)21-8-9-2-1-3-10(6-9)14(18)19/h1-7H,8H2,(H2,18,19)
InChIKeyAFYZFVICGBIJRN-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

(4-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate
CID 27190942
3-[(5-bromo-2-fluorophenoxy)methyl]benzamide
CID 115918400
(3-carbamoylphenyl)methyl 2-aminobenzoate
CID 61322407
(3-carbamoylphenyl)methyl 2,4-diaminobenzoate
CID 61321979
(3-fluorophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 2304436
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
(3-bromophenyl)methyl 5-bromo-2-hydroxybenzoate
CID 7786444
(3-carbamoylphenyl)methyl 2-(trifluoromethyl)pyridine-3-carboxylate
CID 86806491
(4-bromophenyl)methyl 2-fluorobenzoate
CID 2347288
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
(3-carbamoylphenyl)methyl 2-[(3-bromobenzoyl)amino]acetate
CID 55634531
(3-fluorophenyl)methyl 5-amino-2-bromo-4-fluorobenzoate
CID 62814405

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
The IUPAC name of (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate (CID 55634593) is (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
The canonical SMILES for (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate is NC(=O)c1cccc(COC(=O)c2ccc(Br)cc2F)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
The InChIKey is AFYZFVICGBIJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrFNO3/c16-11-4-5-12(13(17)7-11)15(20)21-8-9-2-1-3-10(6-9)14(18)19/h1-7H,8H2,(H2,18,19).
What are the key properties of (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate?
(3-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 (3-carbamoylphenyl)methyl 4-bromo-2-fluorobenzoate is sourced from PubChem (CID 55634593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).