N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide

C13H12ClF3N2O2 — CID 108941307

IUPACN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H12ClF3N2O2/c1-2-5-18-11(20)7-12(21)19-10-6-8(13(15,16)17)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,18,20)(H,19,21)
InChIKeyMGXIIVHFNYWBBH-UHFFFAOYSA-N
MW320.70 g/mol
LogP2.99
Rot. Bonds5

About N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide

N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide (PubChem CID 108941307) has the molecular formula C13H12ClF3N2O2 and a molecular weight of 320.70 g/mol. Its IUPAC name is N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide.

Molecular Properties

Compound NameN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide
PubChem CID108941307
Molecular FormulaC13H12ClF3N2O2
Molecular Weight320.70 g/mol
Exact Mass320.05
IUPAC NameN'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide
SMILESC=CCNC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C13H12ClF3N2O2/c1-2-5-18-11(20)7-12(21)19-10-6-8(13(15,16)17)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,18,20)(H,19,21)
InChIKeyMGXIIVHFNYWBBH-UHFFFAOYSA-N
XLogP2.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.70
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,5-dichlorophenyl)-N-prop-2-enylpropanediamide
CID 108941338
N,N'-bis[2-chloro-5-(trifluoromethyl)phenyl]nonanediamide
CID 54787319
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(3-methylbutyl)propanediamide
CID 108951833
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(pyridin-4-ylmethyl)propanediamide
CID 108947865
4-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-N-prop-2-enylpyridine-2,4-dicarboxamide
CID 109079135
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-[(3-methylphenyl)methyl]propanediamide
CID 108945653
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-cyanophenyl)propanediamide
CID 108956408
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-4-methylbenzamide
CID 113000065
N-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]-2-phenylacetamide
CID 113000074
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethoxy]acetate
CID 7407565
N-[3-[2-chloro-5-(trifluoromethyl)anilino]-3-oxopropyl]benzamide
CID 17154442
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(2-oxopyrrolidin-1-yl)acetamide
CID 110689931

Frequently Asked Questions

What is the IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide?
The IUPAC name of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide (CID 108941307) is N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide.
What is the SMILES notation for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide?
The canonical SMILES for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide is C=CCNC(=O)CC(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide?
The InChIKey is MGXIIVHFNYWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N2O2/c1-2-5-18-11(20)7-12(21)19-10-6-8(13(15,16)17)3-4-9(10)14/h2-4,6H,1,5,7H2,(H,18,20)(H,19,21).
What are the key properties of N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide?
N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide has a molecular weight of 320.70 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-5-(trifluoromethyl)phenyl]-N-prop-2-enylpropanediamide is sourced from PubChem (CID 108941307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).