N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide

C18H17F3N2O — CID 3706822

IUPACN-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide
SMILESO=C(C=C(NCc1ccccc1)C(F)(F)F)NCc1ccccc1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)16(22-12-14-7-3-1-4-8-14)11-17(24)23-13-15-9-5-2-6-10-15/h1-11,22H,12-13H2,(H,23,24)
InChIKeyRAKFSUJBMQCPHI-UHFFFAOYSA-N
MW334.34 g/mol
LogP3.54
Rot. Bonds6

About N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide

N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide (PubChem CID 3706822) has the molecular formula C18H17F3N2O and a molecular weight of 334.34 g/mol. Its IUPAC name is N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide.

Molecular Properties

Compound NameN-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide
PubChem CID3706822
Molecular FormulaC18H17F3N2O
Molecular Weight334.34 g/mol
Exact Mass334.13
IUPAC NameN-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide
SMILESO=C(C=C(NCc1ccccc1)C(F)(F)F)NCc1ccccc1
InChIInChI=1S/C18H17F3N2O/c19-18(20,21)16(22-12-14-7-3-1-4-8-14)11-17(24)23-13-15-9-5-2-6-10-15/h1-11,22H,12-13H2,(H,23,24)
InChIKeyRAKFSUJBMQCPHI-UHFFFAOYSA-N
XLogP3.54
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.34
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N'-benzyloxamide
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide?
The IUPAC name of N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide (CID 3706822) is N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide.
What is the SMILES notation for N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide?
The canonical SMILES for N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide is O=C(C=C(NCc1ccccc1)C(F)(F)F)NCc1ccccc1.
What is the InChIKey of N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide?
The InChIKey is RAKFSUJBMQCPHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N2O/c19-18(20,21)16(22-12-14-7-3-1-4-8-14)11-17(24)23-13-15-9-5-2-6-10-15/h1-11,22H,12-13H2,(H,23,24).
What are the key properties of N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide?
N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide has a molecular weight of 334.34 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-(benzylamino)-4,4,4-trifluorobut-2-enamide is sourced from PubChem (CID 3706822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).