(E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide

C14H20F3N3O — CID 144906370

IUPAC(E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide
SMILESCN/C(CCC(F)(F)F)=C(/NC)C(=O)NC1C=CC=CC1
InChIInChI=1S/C14H20F3N3O/c1-18-11(8-9-14(15,16)17)12(19-2)13(21)20-10-6-4-3-5-7-10/h3-6,10,18-19H,7-9H2,1-2H3,(H,20,21)/b12-11+
InChIKeyPWDDMHKQPRWTJV-VAWYXSNFSA-N
MW303.33 g/mol
LogP1.98
Rot. Bonds6

About (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide

(E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide (PubChem CID 144906370) has the molecular formula C14H20F3N3O and a molecular weight of 303.33 g/mol. Its IUPAC name is (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide.

Molecular Properties

Compound Name(E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide
PubChem CID144906370
Molecular FormulaC14H20F3N3O
Molecular Weight303.33 g/mol
Exact Mass303.16
IUPAC Name(E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide
SMILESCN/C(CCC(F)(F)F)=C(/NC)C(=O)NC1C=CC=CC1
InChIInChI=1S/C14H20F3N3O/c1-18-11(8-9-14(15,16)17)12(19-2)13(21)20-10-6-4-3-5-7-10/h3-6,10,18-19H,7-9H2,1-2H3,(H,20,21)/b12-11+
InChIKeyPWDDMHKQPRWTJV-VAWYXSNFSA-N
XLogP1.98
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide?
The IUPAC name of (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide (CID 144906370) is (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide.
What is the SMILES notation for (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide?
The canonical SMILES for (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide is CN/C(CCC(F)(F)F)=C(/NC)C(=O)NC1C=CC=CC1.
What is the InChIKey of (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide?
The InChIKey is PWDDMHKQPRWTJV-VAWYXSNFSA-N. The full InChI is InChI=1S/C14H20F3N3O/c1-18-11(8-9-14(15,16)17)12(19-2)13(21)20-10-6-4-3-5-7-10/h3-6,10,18-19H,7-9H2,1-2H3,(H,20,21)/b12-11+.
What are the key properties of (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide?
(E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide has a molecular weight of 303.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexa-2,4-dien-1-yl-6,6,6-trifluoro-2,3-bis(methylamino)hex-2-enamide is sourced from PubChem (CID 144906370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).