N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide

C16H19Cl2F3N2O2 — CID 126612619

IUPACN-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
SMILESCCCCNC(=O)C(CCCl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H19Cl2F3N2O2/c1-2-3-8-22-14(24)11(6-7-17)15(25)23-10-4-5-13(18)12(9-10)16(19,20)21/h4-5,9,11H,2-3,6-8H2,1H3,(H,22,24)(H,23,25)
InChIKeyCLJQKXNTXPFANQ-UHFFFAOYSA-N
MW399.24 g/mol
LogP4.46
Rot. Bonds8

About N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide

N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide (PubChem CID 126612619) has the molecular formula C16H19Cl2F3N2O2 and a molecular weight of 399.24 g/mol. Its IUPAC name is N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide.

Molecular Properties

Compound NameN-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
PubChem CID126612619
Molecular FormulaC16H19Cl2F3N2O2
Molecular Weight399.24 g/mol
Exact Mass398.08
IUPAC NameN-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
SMILESCCCCNC(=O)C(CCCl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C16H19Cl2F3N2O2/c1-2-3-8-22-14(24)11(6-7-17)15(25)23-10-4-5-13(18)12(9-10)16(19,20)21/h4-5,9,11H,2-3,6-8H2,1H3,(H,22,24)(H,23,25)
InChIKeyCLJQKXNTXPFANQ-UHFFFAOYSA-N
XLogP4.46
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 54.46
H-Bond Donors ≤ 52
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': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]hexanamide
CID 60852209
N-butyl-4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 139036224
2-N-butyl-1-N-[4-chloro-3-(trifluoromethyl)phenyl]cyclopropane-1,2-dicarboxamide
CID 109131383
N-(3-butoxypropyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]oxamide
CID 108506520
2-chloro-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide;ethane
CID 142867328
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-hydroxypropanamide
CID 82134049
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-(pentylamino)propanamide
CID 109032309
N-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethyl-N'-propylpropanediamide
CID 108957147
3-[4-chloro-3-(trifluoromethyl)phenyl]-1-methyl-1-pentylurea
CID 4582767
(2S)-2-amino-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide;hydrochloride
CID 119263846
[1-[4-chloro-3-(trifluoromethyl)anilino]-1-oxopropan-2-yl] propanoate
CID 18270404
2-bromo-N-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbutanamide
CID 43245822

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The IUPAC name of N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide (CID 126612619) is N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide.
What is the SMILES notation for N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The canonical SMILES for N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide is CCCCNC(=O)C(CCCl)C(=O)Nc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
The InChIKey is CLJQKXNTXPFANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2F3N2O2/c1-2-3-8-22-14(24)11(6-7-17)15(25)23-10-4-5-13(18)12(9-10)16(19,20)21/h4-5,9,11H,2-3,6-8H2,1H3,(H,22,24)(H,23,25).
What are the key properties of N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide?
N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide has a molecular weight of 399.24 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-(2-chloroethyl)-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide is sourced from PubChem (CID 126612619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).