(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide

C10H17F3N2O — CID 162375382

IUPAC(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-8(2)14-9(16)5-4-6-15(3)7-10(11,12)13/h4-5,8H,6-7H2,1-3H3,(H,14,16)/b5-4+
InChIKeySMPWGSTWEVPBKG-SNAWJCMRSA-N
MW238.25 g/mol
LogP1.56
Rot. Bonds5

About (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide

(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide (PubChem CID 162375382) has the molecular formula C10H17F3N2O and a molecular weight of 238.25 g/mol. Its IUPAC name is (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide.

Molecular Properties

Compound Name(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
PubChem CID162375382
Molecular FormulaC10H17F3N2O
Molecular Weight238.25 g/mol
Exact Mass238.13
IUPAC Name(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide
SMILESCC(C)NC(=O)/C=C/CN(C)CC(F)(F)F
InChIInChI=1S/C10H17F3N2O/c1-8(2)14-9(16)5-4-6-15(3)7-10(11,12)13/h4-5,8H,6-7H2,1-3H3,(H,14,16)/b5-4+
InChIKeySMPWGSTWEVPBKG-SNAWJCMRSA-N
XLogP1.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 51.56
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
The IUPAC name of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide (CID 162375382) is (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide.
What is the SMILES notation for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
The canonical SMILES for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide is CC(C)NC(=O)/C=C/CN(C)CC(F)(F)F.
What is the InChIKey of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
The InChIKey is SMPWGSTWEVPBKG-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H17F3N2O/c1-8(2)14-9(16)5-4-6-15(3)7-10(11,12)13/h4-5,8H,6-7H2,1-3H3,(H,14,16)/b5-4+.
What are the key properties of (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide?
(E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide has a molecular weight of 238.25 g/mol, XLogP of 1.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[methyl(2,2,2-trifluoroethyl)amino]-N-propan-2-ylbut-2-enamide is sourced from PubChem (CID 162375382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).