3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide

C18H25BrFNO2 — CID 25067893

IUPAC3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCCCCN(CCCC)C(=O)CC(Br)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25BrFNO2/c1-3-5-11-21(12-6-4-2)17(22)13-16(19)18(23)14-7-9-15(20)10-8-14/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyPWKYNOGCHIXGLD-UHFFFAOYSA-N
MW386.31 g/mol
LogP4.59
Rot. Bonds10

About 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide

3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide (PubChem CID 25067893) has the molecular formula C18H25BrFNO2 and a molecular weight of 386.31 g/mol. Its IUPAC name is 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide.

Molecular Properties

Compound Name3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide
PubChem CID25067893
Molecular FormulaC18H25BrFNO2
Molecular Weight386.31 g/mol
Exact Mass385.11
IUPAC Name3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide
SMILESCCCCN(CCCC)C(=O)CC(Br)C(=O)c1ccc(F)cc1
InChIInChI=1S/C18H25BrFNO2/c1-3-5-11-21(12-6-4-2)17(22)13-16(19)18(23)14-7-9-15(20)10-8-14/h7-10,16H,3-6,11-13H2,1-2H3
InChIKeyPWKYNOGCHIXGLD-UHFFFAOYSA-N
XLogP4.59
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-bromo-N,N-dibutyl-4-oxo-4-phenylbutanamide
CID 129383719
N,N-dibutyl-3-(4-fluorophenyl)propanamide
CID 46906422
N-(dibutylcarbamothioyl)-4-fluorobenzamide
CID 2294349
3-[butyl-[2-(4-fluorophenyl)acetyl]amino]propanoic acid
CID 82325163
N-butyl-N-(2-chloroethyl)-3-methylbutanamide
CID 63390877
3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821
4-(4-fluorophenyl)-N,N-dipropylbutanamide
CID 110297678
3-(dibutylamino)propyl 4-fluorobenzoate;hydrochloride
CID 9951
N-butyl-3-(4-fluorophenyl)-N,2-dimethylpropanamide
CID 48854171
2-(dibutylamino)-2-(4-fluorophenyl)acetic acid
CID 82345151
[(2S)-1-(4-fluorophenyl)-1-oxobutan-2-yl]azanium
CID 6940475
2-[[1-(4-fluorophenyl)-1-oxopropan-2-yl]-propylamino]-N,N-dimethylacetamide
CID 62030734

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide?
The IUPAC name of 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide (CID 25067893) is 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide.
What is the SMILES notation for 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide?
The canonical SMILES for 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide is CCCCN(CCCC)C(=O)CC(Br)C(=O)c1ccc(F)cc1.
What is the InChIKey of 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide?
The InChIKey is PWKYNOGCHIXGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrFNO2/c1-3-5-11-21(12-6-4-2)17(22)13-16(19)18(23)14-7-9-15(20)10-8-14/h7-10,16H,3-6,11-13H2,1-2H3.
What are the key properties of 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide?
3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide has a molecular weight of 386.31 g/mol, XLogP of 4.59, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-dibutyl-4-(4-fluorophenyl)-4-oxobutanamide is sourced from PubChem (CID 25067893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).