N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide

C17H15BrF2N2O2 — CID 30448942

IUPACN-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrF2N2O2/c18-11-3-1-4-13(9-11)22-16(23)5-2-8-21-17(24)14-7-6-12(19)10-15(14)20/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,24)(H,22,23)
InChIKeyORSIPHWWOYWYOQ-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.88
Rot. Bonds6

About N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide

N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 30448942) has the molecular formula C17H15BrF2N2O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID30448942
Molecular FormulaC17H15BrF2N2O2
Molecular Weight397.22 g/mol
Exact Mass396.03
IUPAC NameN-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1cccc(Br)c1
InChIInChI=1S/C17H15BrF2N2O2/c18-11-3-1-4-13(9-11)22-16(23)5-2-8-21-17(24)14-7-6-12(19)10-15(14)20/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,24)(H,22,23)
InChIKeyORSIPHWWOYWYOQ-UHFFFAOYSA-N
XLogP3.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
N-[4-[3-(ethylaminomethyl)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 119438363
N-[4-[3-(cyanomethoxy)anilino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55752228
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072
methyl 3-[3-[(2,4-difluorobenzoyl)amino]propanoylamino]benzoate
CID 30493006
N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55800405
N-[3-(3-ethynylanilino)-3-oxopropyl]-2,4-difluorobenzamide
CID 134043041
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide (CID 30448942) is N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1cccc(Br)c1.
What is the InChIKey of N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is ORSIPHWWOYWYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O2/c18-11-3-1-4-13(9-11)22-16(23)5-2-8-21-17(24)14-7-6-12(19)10-15(14)20/h1,3-4,6-7,9-10H,2,5,8H2,(H,21,24)(H,22,23).
What are the key properties of N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 397.22 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 30448942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).