(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one

C11H10F3NO — CID 14691051

IUPAC(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C\NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(16)6-7-15-8-9-4-2-1-3-5-9/h1-7,15H,8H2/b7-6-
InChIKeyZVATZGWONTYIIZ-SREVYHEPSA-N
MW229.20 g/mol
LogP2.42
Rot. Bonds4

About (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one

(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one (PubChem CID 14691051) has the molecular formula C11H10F3NO and a molecular weight of 229.20 g/mol. Its IUPAC name is (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one.

Molecular Properties

Compound Name(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
PubChem CID14691051
Molecular FormulaC11H10F3NO
Molecular Weight229.20 g/mol
Exact Mass229.07
IUPAC Name(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one
SMILESO=C(/C=C\NCc1ccccc1)C(F)(F)F
InChIInChI=1S/C11H10F3NO/c12-11(13,14)10(16)6-7-15-8-9-4-2-1-3-5-9/h1-7,15H,8H2/b7-6-
InChIKeyZVATZGWONTYIIZ-SREVYHEPSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.20
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-4-(2-phenylethylamino)but-3-en-2-one
CID 3572960
N,3-diphenyl-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134355
1,1,1-trifluoro-4-(4-phenylmethoxyanilino)but-3-en-2-one
CID 4143702
(E)-1,1,1-trifluoro-4-phenylmethoxybut-3-en-2-one
CID 11053414
(E)-1,1,1-trifluoro-4-[[(1S)-1-phenylethyl]amino]but-3-en-2-one
CID 51387354
(E)-1,1,1-trifluoro-5-hydroxy-7-phenylhept-3-en-2-one
CID 10015355
3-phenyl-N-(4-phenylphenyl)-2-[[(E)-4,4,4-trifluoro-3-oxobut-1-enyl]amino]propanamide
CID 6134525
N-[(Z)-1-amino-3-(benzylamino)prop-2-enylidene]-3-hydroxypropanamide
CID 142480015
(Z)-1-(benzylamino)dec-1-ene-3,6-dione
CID 132518019
N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide
CID 3706822
N-benzylformamide
CID 139060556
N-naphthalen-1-yl-3-phenyl-2-[(4,4,4-trifluoro-3-oxobut-1-enyl)amino]propanamide
CID 4509850

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one?
The IUPAC name of (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one (CID 14691051) is (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one.
What is the SMILES notation for (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one?
The canonical SMILES for (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one is O=C(/C=C\NCc1ccccc1)C(F)(F)F.
What is the InChIKey of (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one?
The InChIKey is ZVATZGWONTYIIZ-SREVYHEPSA-N. The full InChI is InChI=1S/C11H10F3NO/c12-11(13,14)10(16)6-7-15-8-9-4-2-1-3-5-9/h1-7,15H,8H2/b7-6-.
What are the key properties of (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one?
(Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one has a molecular weight of 229.20 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(benzylamino)-1,1,1-trifluorobut-3-en-2-one is sourced from PubChem (CID 14691051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).