N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide

C18H19BrFNO4 — CID 60536373

IUPACN-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(F)c(Br)c2)c(OC)c1OC
InChIInChI=1S/C18H19BrFNO4/c1-23-15-7-5-12(16(24-2)17(15)25-3)18(22)21-9-8-11-4-6-14(20)13(19)10-11/h4-7,10H,8-9H2,1-3H3,(H,21,22)
InChIKeyBRFCYPOHTIMLCA-UHFFFAOYSA-N
MW412.26 g/mol
LogP3.59
Rot. Bonds7

About N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide

N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide (PubChem CID 60536373) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide
PubChem CID60536373
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC NameN-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide
SMILESCOc1ccc(C(=O)NCCc2ccc(F)c(Br)c2)c(OC)c1OC
InChIInChI=1S/C18H19BrFNO4/c1-23-15-7-5-12(16(24-2)17(15)25-3)18(22)21-9-8-11-4-6-14(20)13(19)10-11/h4-7,10H,8-9H2,1-3H3,(H,21,22)
InChIKeyBRFCYPOHTIMLCA-UHFFFAOYSA-N
XLogP3.59
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethyl]-2,3,4-trimethoxybenzamide
CID 9482367
5-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzamide
CID 9083338
5-fluoro-N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31069458
N-[2-(3-bromo-4-fluorophenyl)ethyl]-5-methoxy-3-methyl-1-benzofuran-2-carboxamide
CID 55897249
2,3-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]benzamide
CID 35509323
N-[2-(4-fluoro-3-methylphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 110787367
5-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3,4-trimethylbenzamide
CID 4730559
5-chloro-N-[2-(4-chlorophenyl)ethyl]-2-methoxybenzamide
CID 9113269
2,3,4-trimethoxy-N-(2-sulfamoylethyl)benzamide
CID 61068031
5-fluoro-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzamide
CID 31116362
methyl N-[3-[2-(3-bromo-4-fluorophenyl)ethylamino]-3-oxopropyl]carbamate
CID 56783360
2,3,4-trimethoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 9483233

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide?
The IUPAC name of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide (CID 60536373) is N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide.
What is the SMILES notation for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide?
The canonical SMILES for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide is COc1ccc(C(=O)NCCc2ccc(F)c(Br)c2)c(OC)c1OC.
What is the InChIKey of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide?
The InChIKey is BRFCYPOHTIMLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c1-23-15-7-5-12(16(24-2)17(15)25-3)18(22)21-9-8-11-4-6-14(20)13(19)10-11/h4-7,10H,8-9H2,1-3H3,(H,21,22).
What are the key properties of N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide?
N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide has a molecular weight of 412.26 g/mol, XLogP of 3.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-bromo-4-fluorophenyl)ethyl]-2,3,4-trimethoxybenzamide is sourced from PubChem (CID 60536373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).