(E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide

C17H21F3N2O2 — CID 108934750

IUPAC(E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
SMILESC/C(=C\C(=O)Nc1cccc(CNC(=O)C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C17H21F3N2O2/c1-11(16(2,3)4)8-14(23)22-13-7-5-6-12(9-13)10-21-15(24)17(18,19)20/h5-9H,10H2,1-4H3,(H,21,24)(H,22,23)/b11-8+
InChIKeyAFRYRPCVKPIMQW-DHZHZOJOSA-N
MW342.36 g/mol
LogP3.80
Rot. Bonds4

About (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide

(E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide (PubChem CID 108934750) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
PubChem CID108934750
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name(E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
SMILESC/C(=C\C(=O)Nc1cccc(CNC(=O)C(F)(F)F)c1)C(C)(C)C
InChIInChI=1S/C17H21F3N2O2/c1-11(16(2,3)4)8-14(23)22-13-7-5-6-12(9-13)10-21-15(24)17(18,19)20/h5-9H,10H2,1-4H3,(H,21,24)(H,22,23)/b11-8+
InChIKeyAFRYRPCVKPIMQW-DHZHZOJOSA-N
XLogP3.80
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 53.80
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

3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]but-2-enamide
CID 108934722
N-[[3-[(2-cyclopentylideneacetyl)amino]phenyl]methyl]-2,2,2-trifluoroacetamide
CID 108934742
3-methyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]benzamide
CID 108934541
N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]propanamide
CID 108934568
4-oxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]pentanamide
CID 108934610
N-[3-(ethylaminomethyl)phenyl]-3-methylbut-2-enamide
CID 43601289
2,2,2-trifluoro-N-[[3-[[2-(3-methoxyphenyl)acetyl]amino]phenyl]methyl]acetamide
CID 108934640
N-[3-[(2,2-dimethylpropylamino)methyl]phenyl]-2,2,2-trifluoroacetamide
CID 61167213
(E)-3-(4-methylphenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934709
3-(3-methoxyphenyl)-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]propanamide
CID 108934666
2,2,2-trifluoro-N-[3-[(2-methylprop-2-enylamino)methyl]phenyl]acetamide
CID 114615567
(E)-3-(4-chlorophenyl)-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]prop-2-enamide
CID 108934715

Frequently Asked Questions

What is the IUPAC name of (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide?
The IUPAC name of (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide (CID 108934750) is (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide.
What is the SMILES notation for (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide?
The canonical SMILES for (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide is C/C(=C\C(=O)Nc1cccc(CNC(=O)C(F)(F)F)c1)C(C)(C)C.
What is the InChIKey of (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide?
The InChIKey is AFRYRPCVKPIMQW-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c1-11(16(2,3)4)8-14(23)22-13-7-5-6-12(9-13)10-21-15(24)17(18,19)20/h5-9H,10H2,1-4H3,(H,21,24)(H,22,23)/b11-8+.
What are the key properties of (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide?
(E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide has a molecular weight of 342.36 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3,4,4-trimethyl-N-[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide is sourced from PubChem (CID 108934750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).