N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide

C19H18ClF3N2O2 — CID 108961616

IUPACN-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O2/c1-18(2,16(26)24-11-12-6-4-3-5-7-12)17(27)25-15-10-13(19(21,22)23)8-9-14(15)20/h3-10H,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyDXOSJLDMPPKLDU-UHFFFAOYSA-N
MW398.81 g/mol
LogP4.64
Rot. Bonds5

About N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide

N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide (PubChem CID 108961616) has the molecular formula C19H18ClF3N2O2 and a molecular weight of 398.81 g/mol. Its IUPAC name is N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide
PubChem CID108961616
Molecular FormulaC19H18ClF3N2O2
Molecular Weight398.81 g/mol
Exact Mass398.10
IUPAC NameN-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide
SMILESCC(C)(C(=O)NCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C19H18ClF3N2O2/c1-18(2,16(26)24-11-12-6-4-3-5-7-12)17(27)25-15-10-13(19(21,22)23)8-9-14(15)20/h3-10H,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyDXOSJLDMPPKLDU-UHFFFAOYSA-N
XLogP4.64
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.81
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-N'-(2-methylphenyl)propanediamide
CID 108967285
N-benzyl-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108961605
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 113000074
N'-benzyl-N-[2-chloro-5-(trifluoromethyl)phenyl]-N'-methyloxamide
CID 108984887
N-(2,5-dichlorophenyl)-N'-[(2-fluorophenyl)methyl]-2,2-dimethylpropanediamide
CID 108962504
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]propanediamide
CID 108945653
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-3-phenylpropanamide
CID 113000076
1-[(2-chlorophenyl)methyl]-3-[2-chloro-5-(trifluoromethyl)phenyl]urea
CID 17087720
N-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethyl-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108960805
2,2-dimethyl-3-oxo-3-[[4-(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 82821771
N-[(4-fluorophenyl)methyl]-2,2-dimethyl-N'-[2-(trifluoromethyl)phenyl]propanediamide
CID 108962615
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide
CID 108947865

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide (CID 108961616) is N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide is CC(C)(C(=O)NCc1ccccc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide?
The InChIKey is DXOSJLDMPPKLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClF3N2O2/c1-18(2,16(26)24-11-12-6-4-3-5-7-12)17(27)25-15-10-13(19(21,22)23)8-9-14(15)20/h3-10H,11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide?
N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide has a molecular weight of 398.81 g/mol, XLogP of 4.64, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N'-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108961616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).