4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide

C14H15F3N2O2 — CID 30822215

IUPAC4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)=CC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2/c1-9(2)7-12(20)19-11-5-3-10(4-6-11)13(21)18-8-14(15,16)17/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyKRVNPMMJBIQTMX-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.88
Rot. Bonds4

About 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide

4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 30822215) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID30822215
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide
SMILESCC(C)=CC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2/c1-9(2)7-12(20)19-11-5-3-10(4-6-11)13(21)18-8-14(15,16)17/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20)
InChIKeyKRVNPMMJBIQTMX-UHFFFAOYSA-N
XLogP2.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methylbut-2-enoylamino)-N-propylbenzamide
CID 47312802
4-(carbamoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 47137889
4-(3-aminopropanoylamino)-N-(2,2,2-trifluoroethyl)benzamide
CID 119290874
ethane;4-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 145192130
4-[[2-methyl-3-(methylamino)propanoyl]amino]-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726182
4-(7-aminoheptanoylamino)-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 119726154
4-methylsulfanyl-N-(2,2,2-trifluoroethyl)benzamide
CID 78791752
4-(2,5-dimethylpyrrol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 2576736
N-[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 43055984
4-[[4-(2,2,2-trifluoroethylcarbamoyl)phenyl]carbamoylamino]butanoic acid
CID 122075740
4-[(Z)-hydroxyiminomethyl]-N-(2,2,2-trifluoroethyl)benzamide
CID 87391037
2-(4-acetamidophenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 9263287

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide (CID 30822215) is 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide is CC(C)=CC(=O)Nc1ccc(C(=O)NCC(F)(F)F)cc1.
What is the InChIKey of 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is KRVNPMMJBIQTMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9(2)7-12(20)19-11-5-3-10(4-6-11)13(21)18-8-14(15,16)17/h3-7H,8H2,1-2H3,(H,18,21)(H,19,20).
What are the key properties of 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide?
4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 300.28 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbut-2-enoylamino)-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 30822215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).