N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide

C13H9F6NO2 — CID 14939051

IUPACN-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide
SMILESC=C(C=O)C(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F6NO2/c1-8(7-21)11(12(14,15)16,13(17,18)19)20-10(22)9-5-3-2-4-6-9/h2-7H,1H2,(H,20,22)
InChIKeyNBGNARZFBKYGGB-UHFFFAOYSA-N
MW325.21 g/mol
LogP3.03
Rot. Bonds4

About N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide

N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide (PubChem CID 14939051) has the molecular formula C13H9F6NO2 and a molecular weight of 325.21 g/mol. Its IUPAC name is N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide
PubChem CID14939051
Molecular FormulaC13H9F6NO2
Molecular Weight325.21 g/mol
Exact Mass325.05
IUPAC NameN-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide
SMILESC=C(C=O)C(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H9F6NO2/c1-8(7-21)11(12(14,15)16,13(17,18)19)20-10(22)9-5-3-2-4-6-9/h2-7H,1H2,(H,20,22)
InChIKeyNBGNARZFBKYGGB-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-Dimethyl-2-hydroxyethyl)benzamide
CID 639965
N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 52945617
2-fluoro-N-(1-oxobutan-2-yl)-3-(trifluoromethyl)benzamide
CID 52944369
N-t-Butylbenzamide
CID 138622
4-fluoro-N-(2-hydroxy-1,1-dimethylethyl)benzamide
CID 884880
N-(2,2,3,3,4,4,4-Heptafluorobutyl)benzamide
CID 3396712
N-(2,2,2-Trifluoroethyl)benzamide
CID 17899508
N-(3,3,3-trifluoropropyl)benzamide
CID 53876430
2,2,2-Trifluoroethyl (phenylcarbonylamino)formate
CID 2297774
N-[2-(2-ethoxyethoxy)-1,1,1,3,3,3-hexafluoropropan-2-yl]benzamide
CID 1899737
N-tert-butyl-2,6-difluorobenzamide
CID 794929
N-tert-butyl-4-(trifluoromethyl)benzamide
CID 9881334

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide?
The IUPAC name of N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide (CID 14939051) is N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide.
What is the SMILES notation for N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide?
The canonical SMILES for N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide is C=C(C=O)C(NC(=O)c1ccccc1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide?
The InChIKey is NBGNARZFBKYGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO2/c1-8(7-21)11(12(14,15)16,13(17,18)19)20-10(22)9-5-3-2-4-6-9/h2-7H,1H2,(H,20,22).
What are the key properties of N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide?
N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide has a molecular weight of 325.21 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1-trifluoro-3-formyl-2-(trifluoromethyl)but-3-en-2-yl]benzamide is sourced from PubChem (CID 14939051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).