N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide

C13H15BrFNO2 — CID 56786677

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide
SMILESO=C(CC1CCCO1)NCc1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO2/c14-10-4-3-9(12(15)6-10)8-16-13(17)7-11-2-1-5-18-11/h3-4,6,11H,1-2,5,7-8H2,(H,16,17)
InChIKeyGKDQXMUDFGHDTB-UHFFFAOYSA-N
MW316.17 g/mol
LogP2.77
Rot. Bonds4

About N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide

N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide (PubChem CID 56786677) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide
PubChem CID56786677
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide
SMILESO=C(CC1CCCO1)NCc1ccc(Br)cc1F
InChIInChI=1S/C13H15BrFNO2/c14-10-4-3-9(12(15)6-10)8-16-13(17)7-11-2-1-5-18-11/h3-4,6,11H,1-2,5,7-8H2,(H,16,17)
InChIKeyGKDQXMUDFGHDTB-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide (CID 56786677) is N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide is O=C(CC1CCCO1)NCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide?
The InChIKey is GKDQXMUDFGHDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c14-10-4-3-9(12(15)6-10)8-16-13(17)7-11-2-1-5-18-11/h3-4,6,11H,1-2,5,7-8H2,(H,16,17).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide?
N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide has a molecular weight of 316.17 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-fluorophenyl)methyl]-2-(oxolan-2-yl)acetamide is sourced from PubChem (CID 56786677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).