N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide

C18H18F3NO3 — CID 4796190

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H18F3NO3/c1-24-15-7-6-12(10-16(15)25-2)8-9-22-17(23)13-4-3-5-14(11-13)18(19,20)21/h3-7,10-11H,8-9H2,1-2H3,(H,22,23)
InChIKeyKRQBBSMRLULVMU-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.70
Rot. Bonds6

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide (PubChem CID 4796190) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
PubChem CID4796190
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide
SMILESCOc1ccc(CCNC(=O)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C18H18F3NO3/c1-24-15-7-6-12(10-16(15)25-2)8-9-22-17(23)13-4-3-5-14(11-13)18(19,20)21/h3-7,10-11H,8-9H2,1-2H3,(H,22,23)
InChIKeyKRQBBSMRLULVMU-UHFFFAOYSA-N
XLogP3.70
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide (CID 4796190) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide is COc1ccc(CCNC(=O)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
The InChIKey is KRQBBSMRLULVMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-24-15-7-6-12(10-16(15)25-2)8-9-22-17(23)13-4-3-5-14(11-13)18(19,20)21/h3-7,10-11H,8-9H2,1-2H3,(H,22,23).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide has a molecular weight of 353.34 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 4796190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).