3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide

C13H16BrF2NO2 — CID 104857295

IUPAC3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide
SMILESCC(CC(=O)NCC(F)(F)CO)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-9(10-2-4-11(14)5-3-10)6-12(19)17-7-13(15,16)8-18/h2-5,9,18H,6-8H2,1H3,(H,17,19)
InChIKeyYFOKUWKGPQQOEE-UHFFFAOYSA-N
MW336.18 g/mol
LogP2.69
Rot. Bonds6

About 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide

3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide (PubChem CID 104857295) has the molecular formula C13H16BrF2NO2 and a molecular weight of 336.18 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide
PubChem CID104857295
Molecular FormulaC13H16BrF2NO2
Molecular Weight336.18 g/mol
Exact Mass335.03
IUPAC Name3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide
SMILESCC(CC(=O)NCC(F)(F)CO)c1ccc(Br)cc1
InChIInChI=1S/C13H16BrF2NO2/c1-9(10-2-4-11(14)5-3-10)6-12(19)17-7-13(15,16)8-18/h2-5,9,18H,6-8H2,1H3,(H,17,19)
InChIKeyYFOKUWKGPQQOEE-UHFFFAOYSA-N
XLogP2.69
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.18
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenyl)sulfanyl-N-(2,2-difluoro-3-hydroxypropyl)acetamide
CID 104858278
3-(4-aminophenyl)-N-(2,3-dihydroxy-2-methylpropyl)butanamide
CID 104502779
3-(4-bromophenyl)-N-[(2S)-1-hydroxybutan-2-yl]butanamide
CID 104981313
3-(4-bromophenyl)-N-(1-hydroxy-4-methylpentan-3-yl)butanamide
CID 103820505
N-[3-(4-bromoanilino)-3-oxopropyl]-3-(4-fluorophenyl)butanamide
CID 55952744
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 113462676
ethyl (3S)-3-(4-bromophenyl)butanoate
CID 90210718
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-4,4-dimethylpentanamide
CID 106176749
3-[1-(4-bromophenyl)propan-2-ylamino]-2,2-difluoropropan-1-ol
CID 103522473
N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methylphenyl)acetamide
CID 104858311
4-(4-bromophenyl)-2-oxopentanamide
CID 59163793
N-(2,2-difluoro-3-hydroxypropyl)-2-(2-methylphenyl)sulfanylacetamide
CID 113462669

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide?
The IUPAC name of 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide (CID 104857295) is 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide?
The canonical SMILES for 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide is CC(CC(=O)NCC(F)(F)CO)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide?
The InChIKey is YFOKUWKGPQQOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF2NO2/c1-9(10-2-4-11(14)5-3-10)6-12(19)17-7-13(15,16)8-18/h2-5,9,18H,6-8H2,1H3,(H,17,19).
What are the key properties of 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide?
3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide has a molecular weight of 336.18 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)butanamide is sourced from PubChem (CID 104857295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).