N-(4-bromobutyl)-2,3,4-trifluorobenzamide

C11H11BrF3NO — CID 106845799

IUPACN-(4-bromobutyl)-2,3,4-trifluorobenzamide
SMILESO=C(NCCCCBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11BrF3NO/c12-5-1-2-6-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4H,1-2,5-6H2,(H,16,17)
InChIKeyCSBVSFVTLABPBI-UHFFFAOYSA-N
MW310.11 g/mol
LogP3.01
Rot. Bonds5

About N-(4-bromobutyl)-2,3,4-trifluorobenzamide

N-(4-bromobutyl)-2,3,4-trifluorobenzamide (PubChem CID 106845799) has the molecular formula C11H11BrF3NO and a molecular weight of 310.11 g/mol. Its IUPAC name is N-(4-bromobutyl)-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-(4-bromobutyl)-2,3,4-trifluorobenzamide
PubChem CID106845799
Molecular FormulaC11H11BrF3NO
Molecular Weight310.11 g/mol
Exact Mass309.00
IUPAC NameN-(4-bromobutyl)-2,3,4-trifluorobenzamide
SMILESO=C(NCCCCBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C11H11BrF3NO/c12-5-1-2-6-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4H,1-2,5-6H2,(H,16,17)
InChIKeyCSBVSFVTLABPBI-UHFFFAOYSA-N
XLogP3.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.11
LogP ≤ 53.01
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'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
2,3,4-trifluoro-N-(6-iodohexyl)benzamide
CID 107848024
7-[(2,3,4-trifluorobenzoyl)amino]heptanoic acid
CID 79757091
N-(4-cyanobutyl)-2,3,4-trifluorobenzamide
CID 79749440
N-(6-bromohexyl)-2-fluoro-4-hydroxybenzamide
CID 107847909
4-bromo-N-(6-bromohexyl)-2-fluorobenzamide
CID 114008594
2-bromo-N-(4-bromobutyl)-4-fluorobenzamide
CID 106845591
N-(5-bromopentyl)-2-fluoro-3-methylbenzamide
CID 107322114
N-[2-(cyclopropanecarbonylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108542400

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-2,3,4-trifluorobenzamide?
The IUPAC name of N-(4-bromobutyl)-2,3,4-trifluorobenzamide (CID 106845799) is N-(4-bromobutyl)-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-(4-bromobutyl)-2,3,4-trifluorobenzamide?
The canonical SMILES for N-(4-bromobutyl)-2,3,4-trifluorobenzamide is O=C(NCCCCBr)c1ccc(F)c(F)c1F.
What is the InChIKey of N-(4-bromobutyl)-2,3,4-trifluorobenzamide?
The InChIKey is CSBVSFVTLABPBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF3NO/c12-5-1-2-6-16-11(17)7-3-4-8(13)10(15)9(7)14/h3-4H,1-2,5-6H2,(H,16,17).
What are the key properties of N-(4-bromobutyl)-2,3,4-trifluorobenzamide?
N-(4-bromobutyl)-2,3,4-trifluorobenzamide has a molecular weight of 310.11 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-2,3,4-trifluorobenzamide is sourced from PubChem (CID 106845799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).