4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide

C12H12Br2F3NO — CID 106845802

IUPAC4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCCBr)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12Br2F3NO/c13-5-1-2-6-18-11(19)8-3-4-10(14)9(7-8)12(15,16)17/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyRQRBPOHZERRSIU-UHFFFAOYSA-N
MW403.04 g/mol
LogP4.37
Rot. Bonds5

About 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide

4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide (PubChem CID 106845802) has the molecular formula C12H12Br2F3NO and a molecular weight of 403.04 g/mol. Its IUPAC name is 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
PubChem CID106845802
Molecular FormulaC12H12Br2F3NO
Molecular Weight403.04 g/mol
Exact Mass400.92
IUPAC Name4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCCBr)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C12H12Br2F3NO/c13-5-1-2-6-18-11(19)8-3-4-10(14)9(7-8)12(15,16)17/h3-4,7H,1-2,5-6H2,(H,18,19)
InChIKeyRQRBPOHZERRSIU-UHFFFAOYSA-N
XLogP4.37
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.04
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81449301
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide
CID 106306628
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-3-(trifluoromethyl)benzamide
CID 103819837
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
4-bromo-N-but-2-ynyl-3-(trifluoromethyl)benzamide
CID 115866905
4-bromo-N-(4-bromobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 83180672
4-bromo-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 103799885
4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
CID 106243738
4-bromo-3-hydroxy-N-(4,4,4-trifluorobutyl)benzamide
CID 103873578
N-(3-bromopropyl)-3,5-bis(trifluoromethyl)benzamide
CID 132941155

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide (CID 106845802) is 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide is O=C(NCCCCBr)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide?
The InChIKey is RQRBPOHZERRSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2F3NO/c13-5-1-2-6-18-11(19)8-3-4-10(14)9(7-8)12(15,16)17/h3-4,7H,1-2,5-6H2,(H,18,19).
What are the key properties of 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide?
4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide has a molecular weight of 403.04 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 106845802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).