N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide

C12H13BrF3NO2 — CID 114171422

IUPACN-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCCOCCBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13BrF3NO2/c13-4-7-19-6-1-5-17-12(18)8-2-3-9(14)11(16)10(8)15/h2-3H,1,4-7H2,(H,17,18)
InChIKeyUKKOMNDPHCJADA-UHFFFAOYSA-N
MW340.14 g/mol
LogP2.64
Rot. Bonds7

About N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide

N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide (PubChem CID 114171422) has the molecular formula C12H13BrF3NO2 and a molecular weight of 340.14 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
PubChem CID114171422
Molecular FormulaC12H13BrF3NO2
Molecular Weight340.14 g/mol
Exact Mass339.01
IUPAC NameN-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCCOCCBr)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13BrF3NO2/c13-4-7-19-6-1-5-17-12(18)8-2-3-9(14)11(16)10(8)15/h2-3H,1,4-7H2,(H,17,18)
InChIKeyUKKOMNDPHCJADA-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.14
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
N-[3-(2-bromoethoxy)propyl]-2,5-difluorobenzamide
CID 106307478
N-(2-bromoethyl)-2,3,4-trifluorobenzamide
CID 79749872
N-[3-(2-bromoethoxy)propyl]-2-chloro-3-fluorobenzamide
CID 114171447
N-[3-(2-bromoethoxy)propyl]-2,6-difluoro-3-nitrobenzamide
CID 106307788
N-[3-(2-bromoethoxy)propyl]-4-chlorobenzamide
CID 106307307
N-[3-(2-bromoethoxy)propyl]-2-hydroxybenzamide
CID 106307317
N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
CID 114171496
2,3,4-trifluoro-N-[2-[[2-(2-methoxyethoxy)acetyl]amino]ethyl]benzamide
CID 108542900
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide (CID 114171422) is N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide is O=C(NCCCOCCBr)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide?
The InChIKey is UKKOMNDPHCJADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrF3NO2/c13-4-7-19-6-1-5-17-12(18)8-2-3-9(14)11(16)10(8)15/h2-3H,1,4-7H2,(H,17,18).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide?
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide has a molecular weight of 340.14 g/mol, XLogP of 2.64, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 114171422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).