4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide

C13H14BrClF3NO2 — CID 106306628

IUPAC4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCOCCCl)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H14BrClF3NO2/c14-11-3-2-9(8-10(11)13(16,17)18)12(20)19-5-1-6-21-7-4-15/h2-3,8H,1,4-7H2,(H,19,20)
InChIKeyHDEZKHSJCHBCQG-UHFFFAOYSA-N
MW388.61 g/mol
LogP3.84
Rot. Bonds7

About 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide

4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide (PubChem CID 106306628) has the molecular formula C13H14BrClF3NO2 and a molecular weight of 388.61 g/mol. Its IUPAC name is 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide
PubChem CID106306628
Molecular FormulaC13H14BrClF3NO2
Molecular Weight388.61 g/mol
Exact Mass386.98
IUPAC Name4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide
SMILESO=C(NCCCOCCCl)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C13H14BrClF3NO2/c14-11-3-2-9(8-10(11)13(16,17)18)12(20)19-5-1-6-21-7-4-15/h2-3,8H,1,4-7H2,(H,19,20)
InChIKeyHDEZKHSJCHBCQG-UHFFFAOYSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.61
LogP ≤ 53.84
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'}

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Related Compounds

4-bromo-N-(4-bromobutyl)-3-(trifluoromethyl)benzamide
CID 106845802
4-bromo-N-(2-ethoxyethyl)-3-(trifluoromethyl)benzamide
CID 81433232
N-(4-amino-4-oxobutyl)-4-bromo-3-(trifluoromethyl)benzamide
CID 81449301
4-bromo-N-[2-(2-chloroethoxy)ethyl]-3-fluorobenzamide
CID 114297825
N-[2-(2-amino-2-oxoethoxy)ethyl]-4-bromo-3-(trifluoromethyl)benzamide
CID 103819837
4-bromo-3-(trifluoromethyl)-N-(3,3,3-trifluoropropyl)benzamide
CID 81433410
4-bromo-N-propyl-3-(trifluoromethyl)benzamide
CID 81425842
2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
CID 106306823
4-bromo-N-(3-chloro-4-methoxybutyl)-3-(trifluoromethyl)benzamide
CID 106243738
N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide
CID 106306521
3-bromo-N-[3-(2-chloroethoxy)propyl]-5-methylbenzamide
CID 114171378
4-bromo-N-(3-ethoxypropyl)-3-hydroxybenzamide
CID 103830425

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide (CID 106306628) is 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide is O=C(NCCCOCCCl)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HDEZKHSJCHBCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClF3NO2/c14-11-3-2-9(8-10(11)13(16,17)18)12(20)19-5-1-6-21-7-4-15/h2-3,8H,1,4-7H2,(H,19,20).
What are the key properties of 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide?
4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide has a molecular weight of 388.61 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 106306628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).