N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide

C17H15BrF2N2O2 — CID 113064613

IUPACN-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide
SMILESCC(=O)N(CCNC(=O)c1cccc(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15BrF2N2O2/c1-11(23)22(14-5-6-15(19)16(20)10-14)8-7-21-17(24)12-3-2-4-13(18)9-12/h2-6,9-10H,7-8H2,1H3,(H,21,24)
InChIKeyNTSUFLBDMNUSDH-UHFFFAOYSA-N
MW397.22 g/mol
LogP3.51
Rot. Bonds5

About N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide

N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide (PubChem CID 113064613) has the molecular formula C17H15BrF2N2O2 and a molecular weight of 397.22 g/mol. Its IUPAC name is N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide.

Molecular Properties

Compound NameN-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide
PubChem CID113064613
Molecular FormulaC17H15BrF2N2O2
Molecular Weight397.22 g/mol
Exact Mass396.03
IUPAC NameN-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide
SMILESCC(=O)N(CCNC(=O)c1cccc(Br)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C17H15BrF2N2O2/c1-11(23)22(14-5-6-15(19)16(20)10-14)8-7-21-17(24)12-3-2-4-13(18)9-12/h2-6,9-10H,7-8H2,1H3,(H,21,24)
InChIKeyNTSUFLBDMNUSDH-UHFFFAOYSA-N
XLogP3.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.22
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-fluorobenzamide
CID 113064610
N-[2-(N-acetyl-3-fluoroanilino)ethyl]-3,4-difluorobenzamide
CID 113062649
N-[2-(N-acetyl-4-fluoroanilino)ethyl]-3,4-difluorobenzamide
CID 113059331
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3,4-dimethoxybenzamide
CID 113064623
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-2,6-dimethoxybenzamide
CID 113064620
N-[2-[acetyl(2,3-dihydro-1,4-benzodioxin-6-yl)amino]ethyl]-3,4-difluorobenzamide
CID 113063065
N-[2-(N-acetyl-4-methylanilino)ethyl]-3-fluorobenzamide
CID 113057546
N-[2-(N-acetyl-3-methylanilino)ethyl]-3-fluorobenzamide
CID 113057422
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-2-methoxybenzamide
CID 113064615
N-[2-(N-acetyl-4-propan-2-yloxyanilino)ethyl]-3,4-difluorobenzamide
CID 113061115
N-[2-(N-acetyl-4-chloroanilino)ethyl]benzamide
CID 113059617
3-bromo-N-[2-(diethylamino)ethyl]benzamide;hydrochloride
CID 2941785

Frequently Asked Questions

What is the IUPAC name of N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide?
The IUPAC name of N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide (CID 113064613) is N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide.
What is the SMILES notation for N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide?
The canonical SMILES for N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide is CC(=O)N(CCNC(=O)c1cccc(Br)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide?
The InChIKey is NTSUFLBDMNUSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2N2O2/c1-11(23)22(14-5-6-15(19)16(20)10-14)8-7-21-17(24)12-3-2-4-13(18)9-12/h2-6,9-10H,7-8H2,1H3,(H,21,24).
What are the key properties of N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide?
N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide has a molecular weight of 397.22 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(N-acetyl-3,4-difluoroanilino)ethyl]-3-bromobenzamide is sourced from PubChem (CID 113064613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).