3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide

C12H12F3NO — CID 103528204

IUPAC3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO/c1-7(2)3-4-16-12(17)8-5-9(13)11(15)10(14)6-8/h3,5-6H,4H2,1-2H3,(H,16,17)
InChIKeyDUDICSOWEZJKHR-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.80
Rot. Bonds3

About 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide

3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide (PubChem CID 103528204) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide.

Molecular Properties

Compound Name3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide
PubChem CID103528204
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide
SMILESCC(C)=CCNC(=O)c1cc(F)c(F)c(F)c1
InChIInChI=1S/C12H12F3NO/c1-7(2)3-4-16-12(17)8-5-9(13)11(15)10(14)6-8/h3,5-6H,4H2,1-2H3,(H,16,17)
InChIKeyDUDICSOWEZJKHR-UHFFFAOYSA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,5-dibromo-N-(3-methylbut-2-enyl)benzamide
CID 106189386
3,4,5-trifluoro-N-(2-oxopropyl)benzamide
CID 64997335
3-bromo-4-fluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528184
2,3-difluoro-N-(3-methylbut-2-enyl)benzamide
CID 103528227
3-fluoro-5-(3-methylbut-2-enylcarbamoyl)benzenesulfonyl chloride
CID 114155874
2,2-dimethyl-3-[(3,4,5-trifluorobenzoyl)amino]propanoic acid
CID 81369137
3-amino-5-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179693
3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
CID 115627840
methane;3,4,5-trifluoro-N-methylbenzamide
CID 162072247
2-fluoro-N-(3-methylbut-2-enyl)-5-(trifluoromethyl)benzamide
CID 103528233
2-methyl-5-[(3,4,5-trifluorobenzoyl)amino]pentanoic acid
CID 104682373
3-amino-4-chloro-N-(3-methylbut-2-enyl)benzamide
CID 106179688

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide?
The IUPAC name of 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide (CID 103528204) is 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide.
What is the SMILES notation for 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide?
The canonical SMILES for 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide is CC(C)=CCNC(=O)c1cc(F)c(F)c(F)c1.
What is the InChIKey of 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide?
The InChIKey is DUDICSOWEZJKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-7(2)3-4-16-12(17)8-5-9(13)11(15)10(14)6-8/h3,5-6H,4H2,1-2H3,(H,16,17).
What are the key properties of 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide?
3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide has a molecular weight of 243.23 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trifluoro-N-(3-methylbut-2-enyl)benzamide is sourced from PubChem (CID 103528204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).