N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide

C13H16BrF2NO — CID 114316159

IUPACN-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
SMILESCC(C)C(CBr)NC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H16BrF2NO/c1-8(2)12(7-14)17-13(18)6-9-3-4-10(15)11(16)5-9/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyIEZXFOOPVVGMSP-UHFFFAOYSA-N
MW320.18 g/mol
LogP3.04
Rot. Bonds5

About N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide

N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide (PubChem CID 114316159) has the molecular formula C13H16BrF2NO and a molecular weight of 320.18 g/mol. Its IUPAC name is N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide.

Molecular Properties

Compound NameN-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
PubChem CID114316159
Molecular FormulaC13H16BrF2NO
Molecular Weight320.18 g/mol
Exact Mass319.04
IUPAC NameN-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
SMILESCC(C)C(CBr)NC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H16BrF2NO/c1-8(2)12(7-14)17-13(18)6-9-3-4-10(15)11(16)5-9/h3-5,8,12H,6-7H2,1-2H3,(H,17,18)
InChIKeyIEZXFOOPVVGMSP-UHFFFAOYSA-N
XLogP3.04
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.18
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-dimethoxyphenyl)acetamide
CID 114316268
3-(3,4-difluorophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)propanamide
CID 103782223
2-(3,4-difluorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 106353084
2-(3,4-difluorophenyl)-N-(1-hydroxypentan-3-yl)acetamide
CID 109479337
methyl 3-[[2-(3,4-difluorophenyl)acetyl]amino]-2-iodopropanoate
CID 103493208
N-(6-bromohexyl)-2-(3,4-difluorophenyl)acetamide
CID 107847518
(2R)-2-[3-(3,4-difluorophenyl)propanoylamino]-3-methylbutanoic acid
CID 79010917
N-(1-amino-3-methoxypropan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 106180111
N-[4-(bromomethyl)phenyl]-2-(3,4-difluorophenyl)acetamide
CID 114310892
2-(3-fluorophenyl)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79255031
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
N-(3-chlorobutyl)-2-(3,4-difluorophenyl)acetamide
CID 114301835

Frequently Asked Questions

What is the IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide?
The IUPAC name of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide (CID 114316159) is N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide.
What is the SMILES notation for N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide?
The canonical SMILES for N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide is CC(C)C(CBr)NC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide?
The InChIKey is IEZXFOOPVVGMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO/c1-8(2)12(7-14)17-13(18)6-9-3-4-10(15)11(16)5-9/h3-5,8,12H,6-7H2,1-2H3,(H,17,18).
What are the key properties of N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide?
N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide has a molecular weight of 320.18 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-bromo-3-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide is sourced from PubChem (CID 114316159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).