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

C12H13ClF3NO2 — CID 114171307

IUPACN-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCCOCCCl)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13ClF3NO2/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)
InChIKeyUNXNEFUIRSQYIP-UHFFFAOYSA-N
MW295.69 g/mol
LogP2.48
Rot. Bonds7

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

N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide (PubChem CID 114171307) has the molecular formula C12H13ClF3NO2 and a molecular weight of 295.69 g/mol. Its IUPAC name is N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
PubChem CID114171307
Molecular FormulaC12H13ClF3NO2
Molecular Weight295.69 g/mol
Exact Mass295.06
IUPAC NameN-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide
SMILESO=C(NCCCOCCCl)c1ccc(F)c(F)c1F
InChIInChI=1S/C12H13ClF3NO2/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)
InChIKeyUNXNEFUIRSQYIP-UHFFFAOYSA-N
XLogP2.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.69
LogP ≤ 52.48
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-bromoethoxy)propyl]-2,3,4-trifluorobenzamide
CID 114171422
N-(4-chlorobutyl)-2,3,4-trifluorobenzamide
CID 106845363
N-[3-(2-chloroethoxy)propyl]-2-fluoro-4-hydroxybenzamide
CID 114171329
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-hydroxybenzamide
CID 106307111
N-[3-(2-chloroethoxy)propyl]-4-fluoro-2-methylbenzamide
CID 114171292
5-chloro-N-[3-(2-chloroethoxy)propyl]-2-iodobenzamide
CID 114171392
2-bromo-N-[3-(2-chloroethoxy)propyl]-5-fluorobenzamide
CID 106306823
N-[2-(3-chloropropanoylamino)ethyl]-2,3,4-trifluorobenzamide
CID 108574420
5-chloro-N-[2-(2-chloroethoxy)ethyl]-2-fluorobenzamide
CID 114297427
2,3,4-trifluoro-N-(5-hydroxypentyl)benzamide
CID 108797326
N-(4-bromobutyl)-2,3,4-trifluorobenzamide
CID 106845799
N-[3-(2-chloroethoxy)propyl]-4-fluoro-3-methoxybenzamide
CID 106306521

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide (CID 114171307) is N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide is O=C(NCCCOCCCl)c1ccc(F)c(F)c1F.
What is the InChIKey of N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide?
The InChIKey is UNXNEFUIRSQYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClF3NO2/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-chloroethoxy)propyl]-2,3,4-trifluorobenzamide?
N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide has a molecular weight of 295.69 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloroethoxy)propyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 114171307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).