(E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione

C36H55F3N2O4 — CID 160695658

IUPAC(E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione
SMILESC.C/C(=C/C(=O)NC(C)(C)C)c1ccccc1.CC(C)(C)NC(=O)/C=C(\C1CC1)C(F)(F)F.CC(C)=CC(=O)C(=O)C(C)(C)C
InChIInChI=1S/C14H19NO.C11H16F3NO.C10H16O2.CH4/c1-11(12-8-6-5-7-9-12)10-13(16)15-14(2,3)4;1-10(2,3)15-9(16)6-8(7-4-5-7)11(12,13)14;1-7(2)6-8(11)9(12)10(3,4)5;/h5-10H,1-4H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,15,16);6H,1-5H3;1H4/b11-10-;8-6+;;
InChIKeyRPYRDEQPYWAKFZ-HNISQOEKSA-N
MW636.84 g/mol
LogP8.58
Rot. Bonds6

About (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione

(E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione (PubChem CID 160695658) has the molecular formula C36H55F3N2O4 and a molecular weight of 636.84 g/mol. Its IUPAC name is (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione.

Molecular Properties

Compound Name(E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione
PubChem CID160695658
Molecular FormulaC36H55F3N2O4
Molecular Weight636.84 g/mol
Exact Mass636.41
IUPAC Name(E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione
SMILESC.C/C(=C/C(=O)NC(C)(C)C)c1ccccc1.CC(C)(C)NC(=O)/C=C(\C1CC1)C(F)(F)F.CC(C)=CC(=O)C(=O)C(C)(C)C
InChIInChI=1S/C14H19NO.C11H16F3NO.C10H16O2.CH4/c1-11(12-8-6-5-7-9-12)10-13(16)15-14(2,3)4;1-10(2,3)15-9(16)6-8(7-4-5-7)11(12,13)14;1-7(2)6-8(11)9(12)10(3,4)5;/h5-10H,1-4H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,15,16);6H,1-5H3;1H4/b11-10-;8-6+;;
InChIKeyRPYRDEQPYWAKFZ-HNISQOEKSA-N
XLogP8.58
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.84
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione with MolForge

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Related Compounds

(E)-3-cyclopropyl-4,4,4-trifluoro-1-phenylbut-2-en-1-one
CID 177493417
4-cyclopropyl-5,5,5-trifluoropent-3-en-2-one
CID 123943535
4-phenylpent-3-en-2-one
CID 594380
ethane;4-phenylpent-3-en-2-one
CID 123324566
[(1,1,1-trifluoro-4-phenylpent-3-en-2-ylidene)amino]urea
CID 78146161
methyl (E)-3-phenylbut-2-enoate
CID 5354835
(2Z)-1,1,1-trifluoro-5-methyl-3-phenylhexa-2,4-dien-2-ol
CID 132542568
(E)-3-phenyl-N-prop-2-enylbut-2-enamide
CID 6435359
3-phenylbut-2-enoate
CID 6995278
[(1S,3S,4R)-3-hydroxy-4-(methylamino)cyclohexyl]-phenylmethanone;2,2,2-trifluoroacetic acid
CID 175910133
N-(3,3-dimethyl-2-oxobutanoyl)benzamide
CID 132515762
1,3,5-triphenylhexa-2,4-dien-1-one
CID 628086

Frequently Asked Questions

What is the IUPAC name of (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione?
The IUPAC name of (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione (CID 160695658) is (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione.
What is the SMILES notation for (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione?
The canonical SMILES for (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione is C.C/C(=C/C(=O)NC(C)(C)C)c1ccccc1.CC(C)(C)NC(=O)/C=C(\C1CC1)C(F)(F)F.CC(C)=CC(=O)C(=O)C(C)(C)C.
What is the InChIKey of (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione?
The InChIKey is RPYRDEQPYWAKFZ-HNISQOEKSA-N. The full InChI is InChI=1S/C14H19NO.C11H16F3NO.C10H16O2.CH4/c1-11(12-8-6-5-7-9-12)10-13(16)15-14(2,3)4;1-10(2,3)15-9(16)6-8(7-4-5-7)11(12,13)14;1-7(2)6-8(11)9(12)10(3,4)5;/h5-10H,1-4H3,(H,15,16);6-7H,4-5H2,1-3H3,(H,15,16);6H,1-5H3;1H4/b11-10-;8-6+;;.
What are the key properties of (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione?
(E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione has a molecular weight of 636.84 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-3-cyclopropyl-4,4,4-trifluorobut-2-enamide;(Z)-N-tert-butyl-3-phenylbut-2-enamide;methane;2,2,6-trimethylhept-5-ene-3,4-dione is sourced from PubChem (CID 160695658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).