3-[3,5-bis(trifluoromethyl)phenyl]butanamide

C12H11F6NO — CID 173252522

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO/c1-6(2-10(19)20)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-6H,2H2,1H3,(H2,19,20)
InChIKeyQFARLCLZXTXMGV-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.70
Rot. Bonds3

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

3-[3,5-bis(trifluoromethyl)phenyl]butanamide (PubChem CID 173252522) has the molecular formula C12H11F6NO and a molecular weight of 299.21 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]butanamide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]butanamide
PubChem CID173252522
Molecular FormulaC12H11F6NO
Molecular Weight299.21 g/mol
Exact Mass299.07
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]butanamide
SMILESCC(CC(N)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H11F6NO/c1-6(2-10(19)20)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-6H,2H2,1H3,(H2,19,20)
InChIKeyQFARLCLZXTXMGV-UHFFFAOYSA-N
XLogP3.70
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]butanamide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]butanamide (CID 173252522) is 3-[3,5-bis(trifluoromethyl)phenyl]butanamide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]butanamide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]butanamide is CC(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]butanamide?
The InChIKey is QFARLCLZXTXMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6NO/c1-6(2-10(19)20)7-3-8(11(13,14)15)5-9(4-7)12(16,17)18/h3-6H,2H2,1H3,(H2,19,20).
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]butanamide?
3-[3,5-bis(trifluoromethyl)phenyl]butanamide has a molecular weight of 299.21 g/mol, XLogP of 3.70, 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]butanamide is sourced from PubChem (CID 173252522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).