2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

C12H15BrFNO — CID 24695966

IUPAC2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H15BrFNO/c1-8(2)11(13)12(16)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyBNQWIIQBQRKXDR-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.86
Rot. Bonds4

About 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide

2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (PubChem CID 24695966) has the molecular formula C12H15BrFNO and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
PubChem CID24695966
Molecular FormulaC12H15BrFNO
Molecular Weight288.16 g/mol
Exact Mass287.03
IUPAC Name2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
SMILESCC(C)C(Br)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C12H15BrFNO/c1-8(2)11(13)12(16)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16)
InChIKeyBNQWIIQBQRKXDR-UHFFFAOYSA-N
XLogP2.86
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.86
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-[(4-acetamidophenyl)methyl]-2-bromo-3-methylbutanamide
CID 43168094
(2R)-N-[(4-fluorophenyl)methyl]-2-methylbutanamide
CID 94606450
2-bromo-3-methyl-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 43168090
(2S)-2-acetamido-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 7478812
(2S)-N-[(4-fluorophenyl)methyl]-2-methylsulfonylpropanamide
CID 51946192
2-(carbamoylamino)-N-[(4-fluorophenyl)methyl]-3-methylbutanamide
CID 3934919
(2S)-N-[(4-fluorophenyl)methyl]-2-[4-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958923
2-bromo-3-methyl-N-[(3-methylphenyl)methyl]butanamide
CID 60913283
N-[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 25474927
N-[(4-fluorophenyl)methyl]-N'-propan-2-yloxamide
CID 44996874
N-[1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 3911653
tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The IUPAC name of 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide (CID 24695966) is 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide.
What is the SMILES notation for 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The canonical SMILES for 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is CC(C)C(Br)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
The InChIKey is BNQWIIQBQRKXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFNO/c1-8(2)11(13)12(16)15-7-9-3-5-10(14)6-4-9/h3-6,8,11H,7H2,1-2H3,(H,15,16).
What are the key properties of 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide?
2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide has a molecular weight of 288.16 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(4-fluorophenyl)methyl]-3-methylbutanamide is sourced from PubChem (CID 24695966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).