(E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

C16H18F3NO2 — CID 167856435

IUPAC(E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(CC(O)C1CC1)C(=O)/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-20(10-14(21)12-6-7-12)15(22)9-8-11-4-2-3-5-13(11)16(17,18)19/h2-5,8-9,12,14,21H,6-7,10H2,1H3/b9-8+
InChIKeyLMSGHXIMURJZQL-CMDGGOBGSA-N
MW313.32 g/mol
LogP2.95
Rot. Bonds5

About (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 167856435) has the molecular formula C16H18F3NO2 and a molecular weight of 313.32 g/mol. Its IUPAC name is (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID167856435
Molecular FormulaC16H18F3NO2
Molecular Weight313.32 g/mol
Exact Mass313.13
IUPAC Name(E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide
SMILESCN(CC(O)C1CC1)C(=O)/C=C/c1ccccc1C(F)(F)F
InChIInChI=1S/C16H18F3NO2/c1-20(10-14(21)12-6-7-12)15(22)9-8-11-4-2-3-5-13(11)16(17,18)19/h2-5,8-9,12,14,21H,6-7,10H2,1H3/b9-8+
InChIKeyLMSGHXIMURJZQL-CMDGGOBGSA-N
XLogP2.95
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 52.95
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)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide (CID 167856435) is (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is CN(CC(O)C1CC1)C(=O)/C=C/c1ccccc1C(F)(F)F.
What is the InChIKey of (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is LMSGHXIMURJZQL-CMDGGOBGSA-N. The full InChI is InChI=1S/C16H18F3NO2/c1-20(10-14(21)12-6-7-12)15(22)9-8-11-4-2-3-5-13(11)16(17,18)19/h2-5,8-9,12,14,21H,6-7,10H2,1H3/b9-8+.
What are the key properties of (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 313.32 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-cyclopropyl-2-hydroxyethyl)-N-methyl-3-[2-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 167856435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).