2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide

C13H14ClF3N2O — CID 43088798

IUPAC2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c1-3-6-18-12(20)8(2)19-11-5-4-9(14)7-10(11)13(15,16)17/h3-5,7-8,19H,1,6H2,2H3,(H,18,20)
InChIKeyPDQWAQTXCVSWTC-UHFFFAOYSA-N
MW306.72 g/mol
LogP3.46
Rot. Bonds5

About 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide

2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide (PubChem CID 43088798) has the molecular formula C13H14ClF3N2O and a molecular weight of 306.72 g/mol. Its IUPAC name is 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide.

Molecular Properties

Compound Name2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide
PubChem CID43088798
Molecular FormulaC13H14ClF3N2O
Molecular Weight306.72 g/mol
Exact Mass306.07
IUPAC Name2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide
SMILESC=CCNC(=O)C(C)Nc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C13H14ClF3N2O/c1-3-6-18-12(20)8(2)19-11-5-4-9(14)7-10(11)13(15,16)17/h3-5,7-8,19H,1,6H2,2H3,(H,18,20)
InChIKeyPDQWAQTXCVSWTC-UHFFFAOYSA-N
XLogP3.46
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.72
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-N-[4-chloro-2-(trifluoromethyl)phenyl]-2-N-prop-2-enylcyclopropane-1,2-dicarboxamide
CID 109131188
2-(2-chloro-5-methylanilino)-N-prop-2-enylpropanamide
CID 107634612
2-(3-chloro-2-fluoroanilino)-N-prop-2-enylpropanamide
CID 43088899
(2S)-2-amino-N-[4-chloro-2-(trifluoromethyl)phenyl]propanamide
CID 22690588
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 79195644
1-[4-chloro-2-(trifluoromethyl)phenyl]-3-(3-methylbutyl)urea
CID 47325404
1-tert-butyl-3-[4-chloro-2-(trifluoromethyl)phenyl]urea
CID 108896918
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 2427329
N-[4-chloro-2-(trifluoromethyl)phenyl]-2,2-difluoroacetamide
CID 103603473
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3,4,5-trimethoxyanilino)propanamide
CID 46667030
N-[4-chloro-2-(trifluoromethyl)phenyl]-2-(3-iodoanilino)propanamide
CID 55430490
N-[4-chloro-2-(trifluoromethyl)phenyl]-5-(prop-2-enylamino)pyrazine-2-carboxamide
CID 109272317

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide?
The IUPAC name of 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide (CID 43088798) is 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide.
What is the SMILES notation for 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide?
The canonical SMILES for 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide is C=CCNC(=O)C(C)Nc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide?
The InChIKey is PDQWAQTXCVSWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF3N2O/c1-3-6-18-12(20)8(2)19-11-5-4-9(14)7-10(11)13(15,16)17/h3-5,7-8,19H,1,6H2,2H3,(H,18,20).
What are the key properties of 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide?
2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide has a molecular weight of 306.72 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-2-(trifluoromethyl)anilino]-N-prop-2-enylpropanamide is sourced from PubChem (CID 43088798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).