N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide

C12H9ClF3NO — CID 122521197

IUPACN-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide
SMILESC=CC(=C)NC(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H9ClF3NO/c1-3-7(2)17-11(18)8-4-5-10(13)9(6-8)12(14,15)16/h3-6H,1-2H2,(H,17,18)
InChIKeyIDXMUBJDCCGBCZ-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.79
Rot. Bonds3

About N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide

N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide (PubChem CID 122521197) has the molecular formula C12H9ClF3NO and a molecular weight of 275.66 g/mol. Its IUPAC name is N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide
PubChem CID122521197
Molecular FormulaC12H9ClF3NO
Molecular Weight275.66 g/mol
Exact Mass275.03
IUPAC NameN-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide
SMILESC=CC(=C)NC(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C12H9ClF3NO/c1-3-7(2)17-11(18)8-4-5-10(13)9(6-8)12(14,15)16/h3-6H,1-2H2,(H,17,18)
InChIKeyIDXMUBJDCCGBCZ-UHFFFAOYSA-N
XLogP3.79
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 850559
2-Chloro-N-(1,1-dimethylethyl)-4,5-difluorobenzamide
CID 2113232
N-(3,5-Bis(trifluoromethyl)phenyl)-2-chlorobenzamide
CID 4376630
N-tert-butyl-2-chlorobenzamide
CID 4644665
N-[(2-chlorophenyl)methyl]-3-(trifluoromethyl)benzamide
CID 2679569
N-tert-butyl-2,4-dichlorobenzamide
CID 5181757
3-(4-Chlorophenyl)-5-Fluoroisoquinolin-1(2h)-One
CID 76280730
N-[2-(4-chlorophenyl)-1-cyanovinyl]benzamide
CID 7285118
Benzamide, N-(3-chlorophenyl)-3-trifluoromethyl-
CID 531808
4-Chloro-N-(1,1-dimethylethyl)benzamide
CID 587347
Benzamide, N-acetyl-4-chloro-
CID 11735747
N-(2-chlorophenyl)-3-(trifluoromethyl)benzamide
CID 841110

Frequently Asked Questions

What is the IUPAC name of N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide?
The IUPAC name of N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide (CID 122521197) is N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide is C=CC(=C)NC(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide?
The InChIKey is IDXMUBJDCCGBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClF3NO/c1-3-7(2)17-11(18)8-4-5-10(13)9(6-8)12(14,15)16/h3-6H,1-2H2,(H,17,18).
What are the key properties of N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide?
N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide has a molecular weight of 275.66 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-buta-1,3-dien-2-yl-4-chloro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 122521197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).