3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide

C12H9F6NO — CID 99942324

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
SMILESC=C(CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6NO/c1-6(2-10(19)20)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-5H,1-2H2,(H2,19,20)
InChIKeyIBXYTPKOWMFSGP-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.61
Rot. Bonds3

About 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide

3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide (PubChem CID 99942324) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
PubChem CID99942324
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide
SMILESC=C(CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6NO/c1-6(2-10(19)20)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-5H,1-2H2,(H2,19,20)
InChIKeyIBXYTPKOWMFSGP-UHFFFAOYSA-N
XLogP3.61
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-fluoroprop-1-en-2-yl)-3,5-bis(trifluoromethyl)benzene
CID 154323522
[amino-[3,5-bis(trifluoromethyl)phenyl]methylidene]azanium chloride
CID 2736101
2-[3,5-bis(trifluoromethyl)phenyl]acetamide;dihydrochloride
CID 87486222
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]-3-fluorobutanamide
CID 89166343
[[3,5-bis(trifluoromethyl)benzoyl]amino]thiourea
CID 2743161
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
[2-(carbamoylamino)-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 5034926
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
N-(1-amino-2-chloroethylidene)-3,5-bis(trifluoromethyl)benzamide
CID 14346364
3-[3,5-bis(trifluoromethyl)phenyl]-3-hydroxybutanamide
CID 89166264
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide (CID 99942324) is 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide is C=C(CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide?
The InChIKey is IBXYTPKOWMFSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c1-6(2-10(19)20)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-5H,1-2H2,(H2,19,20).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide?
3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide has a molecular weight of 297.20 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]but-3-enamide is sourced from PubChem (CID 99942324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).