N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide

C12H14BrClFNO2 — CID 114171496

IUPACN-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
SMILESO=C(NCCCOCCBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14BrClFNO2/c13-4-7-18-6-1-5-16-12(17)9-2-3-11(15)10(14)8-9/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyPTVKNRWXZLDOMI-UHFFFAOYSA-N
MW338.60 g/mol
LogP3.01
Rot. Bonds7

About N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide

N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide (PubChem CID 114171496) has the molecular formula C12H14BrClFNO2 and a molecular weight of 338.60 g/mol. Its IUPAC name is N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
PubChem CID114171496
Molecular FormulaC12H14BrClFNO2
Molecular Weight338.60 g/mol
Exact Mass336.99
IUPAC NameN-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide
SMILESO=C(NCCCOCCBr)c1ccc(F)c(Cl)c1
InChIInChI=1S/C12H14BrClFNO2/c13-4-7-18-6-1-5-16-12(17)9-2-3-11(15)10(14)8-9/h2-3,8H,1,4-7H2,(H,16,17)
InChIKeyPTVKNRWXZLDOMI-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
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

N-[3-(2-bromoethoxy)propyl]-4-chlorobenzamide
CID 106307307
3-chloro-4-fluoro-N-(3-methoxypropyl)benzamide
CID 110764723
N-[3-(2-bromoethoxy)propyl]-4-hydroxybenzamide
CID 106307533
N-[3-(2-bromoethoxy)propyl]-2,5-difluorobenzamide
CID 106307478
N-[3-(2-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
N-[3-(2-bromoethoxy)propyl]-2-chloro-3-fluorobenzamide
CID 114171447
N-[2-(2-bromoethoxy)ethyl]-3-fluoro-4-methylbenzamide
CID 114309408
N-[2-(2-bromoethoxy)ethyl]-3-chloro-4-fluoro-N-methylbenzamide
CID 114242832
N-[3-(2-bromoethoxy)propyl]-4-ethylbenzamide
CID 114171510
N-[3-(2-bromoethoxy)propyl]-2-chloro-5-methylsulfanylbenzamide
CID 114171426
N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide
CID 106306521
N-(3-butoxypropyl)-4-fluoro-3-sulfanylbenzamide
CID 107035417

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide (CID 114171496) is N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide is O=C(NCCCOCCBr)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide?
The InChIKey is PTVKNRWXZLDOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClFNO2/c13-4-7-18-6-1-5-16-12(17)9-2-3-11(15)10(14)8-9/h2-3,8H,1,4-7H2,(H,16,17).
What are the key properties of N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide?
N-[3-(2-bromoethoxy)propyl]-3-chloro-4-fluorobenzamide has a molecular weight of 338.60 g/mol, XLogP of 3.01, 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]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 114171496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).