N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide

C14H17BrFNO2 — CID 56786676

IUPACN-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide
SMILESO=C(CCC1CCCO1)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO2/c15-11-4-3-10(13(16)8-11)9-17-14(18)6-5-12-2-1-7-19-12/h3-4,8,12H,1-2,5-7,9H2,(H,17,18)
InChIKeyKMUSSXJIJGAGFP-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.16
Rot. Bonds5

About N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide

N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide (PubChem CID 56786676) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide.

Molecular Properties

Compound NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide
PubChem CID56786676
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC NameN-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide
SMILESO=C(CCC1CCCO1)NCc1ccc(Br)cc1F
InChIInChI=1S/C14H17BrFNO2/c15-11-4-3-10(13(16)8-11)9-17-14(18)6-5-12-2-1-7-19-12/h3-4,8,12H,1-2,5-7,9H2,(H,17,18)
InChIKeyKMUSSXJIJGAGFP-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.16
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]-3-(oxolan-2-yl)propanamide?
The IUPAC name of N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide (CID 56786676) is N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide.
What is the SMILES notation for N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide?
The canonical SMILES for N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide is O=C(CCC1CCCO1)NCc1ccc(Br)cc1F.
What is the InChIKey of N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide?
The InChIKey is KMUSSXJIJGAGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c15-11-4-3-10(13(16)8-11)9-17-14(18)6-5-12-2-1-7-19-12/h3-4,8,12H,1-2,5-7,9H2,(H,17,18).
What are the key properties of N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide?
N-[(4-bromo-2-fluorophenyl)methyl]-3-(oxolan-2-yl)propanamide has a molecular weight of 330.20 g/mol, XLogP of 3.16, 5 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]-3-(oxolan-2-yl)propanamide is sourced from PubChem (CID 56786676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).