2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one

C20H16F6O — CID 72722618

IUPAC2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=CCC(Cc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6O/c1-2-6-14(9-13-7-4-3-5-8-13)18(27)15-10-16(19(21,22)23)12-17(11-15)20(24,25)26/h2-5,7-8,10-12,14H,1,6,9H2
InChIKeyFVUSCCFSMHQIRD-UHFFFAOYSA-N
MW386.34 g/mol
LogP6.34
Rot. Bonds6

About 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one

2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one (PubChem CID 72722618) has the molecular formula C20H16F6O and a molecular weight of 386.34 g/mol. Its IUPAC name is 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one.

Molecular Properties

Compound Name2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one
PubChem CID72722618
Molecular FormulaC20H16F6O
Molecular Weight386.34 g/mol
Exact Mass386.11
IUPAC Name2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one
SMILESC=CCC(Cc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C20H16F6O/c1-2-6-14(9-13-7-4-3-5-8-13)18(27)15-10-16(19(21,22)23)12-17(11-15)20(24,25)26/h2-5,7-8,10-12,14H,1,6,9H2
InChIKeyFVUSCCFSMHQIRD-UHFFFAOYSA-N
XLogP6.34
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.34
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-4-benzylpentanedioic acid;(2S)-2-amino-4-prop-2-enylpentanedioic acid
CID 67898823
fluoroethene;1-[(1S)-1-(4-fluorophenyl)-2-phenylethyl]-3,5-bis(trifluoromethyl)benzene;2-methylprop-1-ene
CID 143472298
1,4-diphenylbut-3-yn-2-yl 3,5-bis(trifluoromethyl)benzoate
CID 164665766
[(2S)-2-[[3,5-bis(trifluoromethyl)benzoyl]amino]-3-phenylpropyl]-tris(4-methylphenyl)phosphanium
CID 162539906
(2R)-1-phenylpent-4-en-2-ol
CID 11309688
(2S)-2-[[4-[3,5-bis(trifluoromethyl)phenyl]benzoyl]amino]-3-(4-phenylphenyl)propanoic acid
CID 58717566
(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
(2R)-2-benzyl-3-(dimethylamino)-1-phenylpropan-1-one
CID 97356031
2-benzyl-3-oxo-3-[4-(trifluoromethyl)phenyl]propanenitrile
CID 132571444
3-[4-(2-methylpropyl)phenyl]-5-(trifluoromethyl)benzoic acid
CID 172652344
2-methyl-1-phenyl-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 104845048
(2R,3R)-1-phenylhex-5-ene-2,3-diol
CID 15260077

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one?
The IUPAC name of 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one (CID 72722618) is 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one.
What is the SMILES notation for 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one?
The canonical SMILES for 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one is C=CCC(Cc1ccccc1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one?
The InChIKey is FVUSCCFSMHQIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6O/c1-2-6-14(9-13-7-4-3-5-8-13)18(27)15-10-16(19(21,22)23)12-17(11-15)20(24,25)26/h2-5,7-8,10-12,14H,1,6,9H2.
What are the key properties of 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one?
2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one has a molecular weight of 386.34 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one is sourced from PubChem (CID 72722618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).