N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide

C18H17F3N2O2 — CID 108954255

IUPACN'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide
SMILESCCc1cccc(C)c1NC(=O)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O2/c1-3-11-6-4-5-10(2)18(11)23-15(25)9-14(24)22-13-8-7-12(19)16(20)17(13)21/h4-8H,3,9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKPBUBWASYGJBMM-UHFFFAOYSA-N
MW350.34 g/mol
LogP3.94
Rot. Bonds5

About N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide

N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide (PubChem CID 108954255) has the molecular formula C18H17F3N2O2 and a molecular weight of 350.34 g/mol. Its IUPAC name is N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide.

Molecular Properties

Compound NameN'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide
PubChem CID108954255
Molecular FormulaC18H17F3N2O2
Molecular Weight350.34 g/mol
Exact Mass350.12
IUPAC NameN'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide
SMILESCCc1cccc(C)c1NC(=O)CC(=O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C18H17F3N2O2/c1-3-11-6-4-5-10(2)18(11)23-15(25)9-14(24)22-13-8-7-12(19)16(20)17(13)21/h4-8H,3,9H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyKPBUBWASYGJBMM-UHFFFAOYSA-N
XLogP3.94
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethyl-6-methylphenyl)-2,2-dimethyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108968426
N-(2,4-dichlorophenyl)-N'-(2-ethyl-6-methylphenyl)propanediamide
CID 108954244
N'-(2-ethyl-6-methylphenyl)-N-[(2-fluorophenyl)methyl]propanediamide
CID 108946276
N'-(2-ethyl-6-methylphenyl)-N-(3-fluorophenyl)propanediamide
CID 108954227
N'-(2-ethyl-6-methylphenyl)-N-[2-(2-fluorophenyl)ethyl]propanediamide
CID 108948276
N'-(2,6-diethylphenyl)-N-(2,4-difluorophenyl)propanediamide
CID 108954543
N'-(2-ethyl-6-methylphenyl)-N-[(2-methylphenyl)methyl]propanediamide
CID 108945437
2-[[2-[[5-(2-ethyl-6-methylanilino)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]-N-(2,3,4-trifluorophenyl)acetamide
CID 27062915
1-(2,4-difluorophenyl)-3-(2-ethyl-6-methylphenyl)urea
CID 108991584
N-(2,4-difluorophenyl)-2-(2-ethyl-6-methylanilino)acetamide
CID 33004326
3-(2,5-difluorophenyl)-N-(2-ethyl-6-methylphenyl)propanamide
CID 60564582
N-propyl-N'-(2,3,4-trifluorophenyl)propanediamide
CID 108940771

Frequently Asked Questions

What is the IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide?
The IUPAC name of N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide (CID 108954255) is N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide.
What is the SMILES notation for N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide?
The canonical SMILES for N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide is CCc1cccc(C)c1NC(=O)CC(=O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide?
The InChIKey is KPBUBWASYGJBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O2/c1-3-11-6-4-5-10(2)18(11)23-15(25)9-14(24)22-13-8-7-12(19)16(20)17(13)21/h4-8H,3,9H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide?
N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide has a molecular weight of 350.34 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-ethyl-6-methylphenyl)-N-(2,3,4-trifluorophenyl)propanediamide is sourced from PubChem (CID 108954255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).