2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide

C12H14BrClFNO2 — CID 106306823

IUPAC2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
SMILESO=C(NCCCOCCCl)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrClFNO2/c13-11-3-2-9(15)8-10(11)12(17)16-5-1-6-18-7-4-14/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyQHIPEDDYHXIMOF-UHFFFAOYSA-N
MW338.60 g/mol
LogP2.96
Rot. Bonds7

About 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide

2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide (PubChem CID 106306823) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide.

Molecular Properties

Compound Name2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
PubChem CID106306823
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC Name2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
SMILESO=C(NCCCOCCCl)c1cc(F)ccc1Br
InChIInChI=1S/C12H14BrClFNO2/c13-11-3-2-9(15)8-10(11)12(17)16-5-1-6-18-7-4-14/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyQHIPEDDYHXIMOF-UHFFFAOYSA-N
XLogP2.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.60
LogP ≤ 52.96
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

2-bromo-N-(3-ethoxypropyl)-5-fluorobenzamide
CID 24703752
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-hydroxybenzamide
CID 106307111
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
CID 114171292
2-bromo-5-fluoro-N-(2-methoxyethyl)benzamide
CID 24703783
2-bromo-4-fluoro-N-[3-(2-methoxyethoxy)propyl]benzamide
CID 60668712
N-[3-(2-bromoethoxy)propyl]-2,5-difluorobenzamide
CID 106307478
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171307
N-[3-(2-chloroethoxy)propyl]-2-fluoro-4-hydroxybenzamide
CID 114171329
2-bromo-N-(5-bromopentyl)-5-fluorobenzamide
CID 107322000
4-bromo-N-[3-(2-chloroethoxy)propyl]-3-(trifluoromethyl)benzamide
CID 106306628
N-[3-(2-aminoethoxy)propyl]-2,5-difluorobenzamide
CID 106307851
5-fluoro-N-[3-(2-hydroxyethoxy)propyl]-2-methylbenzamide
CID 113364744

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide?
The IUPAC name of 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide (CID 106306823) is 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide.
What is the SMILES notation for 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide?
The canonical SMILES for 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide is O=C(NCCCOCCCl)c1cc(F)ccc1Br.
What is the InChIKey of 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide?
The InChIKey is QHIPEDDYHXIMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c13-11-3-2-9(15)8-10(11)12(17)16-5-1-6-18-7-4-14/h2-3,8H,1,4-7H2,(H,16,17).
What are the key properties of 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide?
2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide has a molecular weight of 338.60 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide is sourced from PubChem (CID 106306823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).