N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide

C13H17BrFNO2 — CID 103020675

IUPACN-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-13(2,18-3)7-12(17)16-8-9-6-10(14)4-5-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyWXXULPOPZNWKGC-UHFFFAOYSA-N
MW318.19 g/mol
LogP3.02
Rot. Bonds5

About N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide

N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide (PubChem CID 103020675) has the molecular formula C13H17BrFNO2 and a molecular weight of 318.19 g/mol. Its IUPAC name is N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide.

Molecular Properties

Compound NameN-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
PubChem CID103020675
Molecular FormulaC13H17BrFNO2
Molecular Weight318.19 g/mol
Exact Mass317.04
IUPAC NameN-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide
SMILESCOC(C)(C)CC(=O)NCc1cc(Br)ccc1F
InChIInChI=1S/C13H17BrFNO2/c1-13(2,18-3)7-12(17)16-8-9-6-10(14)4-5-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17)
InChIKeyWXXULPOPZNWKGC-UHFFFAOYSA-N
XLogP3.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.19
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-amino-N-[(5-bromo-2-fluorophenyl)methyl]propanamide
CID 61299082
N-[(5-bromo-2-methoxyphenyl)methyl]-3,3-dimethylbutanamide
CID 49172929
N-[(5-bromo-2-fluorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 55137134
N-[(5-bromo-2-fluorophenyl)methyl]-2-oxopropanamide
CID 115175686
N-[(5-bromo-2-fluorophenyl)methyl]-4-ethoxybutanamide
CID 112728062
N-[(5-bromo-2-fluorophenyl)methyl]nonanamide
CID 65427676
2-amino-N-[(5-bromo-2-fluorophenyl)methyl]-3,3-dimethylbutanamide
CID 76897904
N-[(2,5-difluorophenyl)methyl]-3,3-dimethylbutanamide
CID 110780967
3-[(5-bromo-2-fluorophenyl)methyl]-1-ethyl-1-methylurea
CID 78917173
3-amino-N-[(5-bromo-2-fluorophenyl)methyl]-2-methoxypropanamide
CID 106112585
methyl 3-[(5-bromo-2-fluorophenyl)methylamino]-2-hydroxy-2-methylpropanoate
CID 104644127
1-amino-3-[(5-bromo-2-fluorophenyl)methyl]urea
CID 115192697

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide?
The IUPAC name of N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide (CID 103020675) is N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide.
What is the SMILES notation for N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide?
The canonical SMILES for N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide is COC(C)(C)CC(=O)NCc1cc(Br)ccc1F.
What is the InChIKey of N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide?
The InChIKey is WXXULPOPZNWKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO2/c1-13(2,18-3)7-12(17)16-8-9-6-10(14)4-5-11(9)15/h4-6H,7-8H2,1-3H3,(H,16,17).
What are the key properties of N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide?
N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide has a molecular weight of 318.19 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxy-3-methylbutanamide is sourced from PubChem (CID 103020675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).