2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide

C13H17BrFNO — CID 62994798

IUPAC2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
SMILESCCC(Br)C(=O)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H17BrFNO/c1-3-12(14)13(17)16-9(2)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,17)
InChIKeyYLXJRBTVYUOERF-UHFFFAOYSA-N
MW302.19 g/mol
LogP3.05
Rot. Bonds5

About 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide

2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide (PubChem CID 62994798) has the molecular formula C13H17BrFNO and a molecular weight of 302.19 g/mol. Its IUPAC name is 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide.

Molecular Properties

Compound Name2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
PubChem CID62994798
Molecular FormulaC13H17BrFNO
Molecular Weight302.19 g/mol
Exact Mass301.05
IUPAC Name2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide
SMILESCCC(Br)C(=O)NC(C)Cc1ccc(F)cc1
InChIInChI=1S/C13H17BrFNO/c1-3-12(14)13(17)16-9(2)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,17)
InChIKeyYLXJRBTVYUOERF-UHFFFAOYSA-N
XLogP3.05
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.19
LogP ≤ 53.05
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

(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]propanamide
CID 78919872
2-bromo-N-[(1R)-1-(4-fluorophenyl)ethyl]butanamide
CID 81348111
2-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81347208
(2S)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 63009308
(2R)-2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3-methylbutanamide
CID 79012581
ethane;N-[1-(4-fluorophenyl)propan-2-yl]acetamide
CID 166127802
2-amino-N-[1-(4-fluorophenyl)propan-2-yl]-3,3-dimethylbutanamide
CID 76981965
3-amino-4-[1-(4-fluorophenyl)propan-2-ylamino]-4-oxobutanoic acid
CID 64894788
2-bromo-N-[1-(2-methylphenyl)propan-2-yl]butanamide
CID 62854671
(2R)-2-bromo-N-[(2R)-4-phenylbutan-2-yl]butanamide
CID 51660002
methyl N-[1-[1-(4-fluorophenyl)propan-2-ylamino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 47077305
2-[1-(4-fluorophenyl)propan-2-ylcarbamoylamino]propanoic acid
CID 62997070

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide?
The IUPAC name of 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide (CID 62994798) is 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide.
What is the SMILES notation for 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide?
The canonical SMILES for 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide is CCC(Br)C(=O)NC(C)Cc1ccc(F)cc1.
What is the InChIKey of 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide?
The InChIKey is YLXJRBTVYUOERF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFNO/c1-3-12(14)13(17)16-9(2)8-10-4-6-11(15)7-5-10/h4-7,9,12H,3,8H2,1-2H3,(H,16,17).
What are the key properties of 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide?
2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide has a molecular weight of 302.19 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[1-(4-fluorophenyl)propan-2-yl]butanamide is sourced from PubChem (CID 62994798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).