(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide

C15H17F3N2O2 — CID 108934921

IUPAC(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O2/c1-11-4-2-5-12(10-11)6-7-13(21)19-8-3-9-20-14(22)15(16,17)18/h2,4-7,10H,3,8-9H2,1H3,(H,19,21)(H,20,22)/b7-6+
InChIKeyBPRUYQUBGYHBRB-VOTSOKGWSA-N
MW314.31 g/mol
LogP2.19
Rot. Bonds6

About (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide

(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide (PubChem CID 108934921) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
PubChem CID108934921
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide
SMILESCc1cccc(/C=C/C(=O)NCCCNC(=O)C(F)(F)F)c1
InChIInChI=1S/C15H17F3N2O2/c1-11-4-2-5-12(10-11)6-7-13(21)19-8-3-9-20-14(22)15(16,17)18/h2,4-7,10H,3,8-9H2,1H3,(H,19,21)(H,20,22)/b7-6+
InChIKeyBPRUYQUBGYHBRB-VOTSOKGWSA-N
XLogP2.19
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932618
(E)-3-(4-methylphenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 90244607
N-(3-ethoxypropyl)-3-(3-methylphenyl)prop-2-enamide
CID 102603478
6-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]hexanoic acid
CID 43238449
methyl 3-[[(Z)-3-(3-methylphenyl)prop-2-enoyl]amino]propanoate
CID 96561918
(E)-3-(3-methylphenyl)-N-[2-(2-methylprop-2-enoxy)ethyl]prop-2-enamide
CID 115699968
N-[4-(N-methylanilino)butyl]-3-(3-methylphenyl)prop-2-enamide
CID 76868918
(E)-N-[2-(2-fluorophenyl)ethyl]-3-(3-methylphenyl)prop-2-enamide
CID 8643288
(E)-3-(4-fluorophenyl)-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]prop-2-enamide
CID 108932622
(E)-N-(2-hydroxy-2-methylpentyl)-3-(3-methylphenyl)prop-2-enamide
CID 103713336
(E)-3-(3-chlorophenyl)-N-[7-[[(E)-3-(3-chlorophenyl)prop-2-enoyl]amino]heptyl]prop-2-enamide
CID 6167041
4-methyl-6-[3-(3-methylphenyl)prop-2-enoylamino]hexanoic acid
CID 77024849

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide (CID 108934921) is (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide is Cc1cccc(/C=C/C(=O)NCCCNC(=O)C(F)(F)F)c1.
What is the InChIKey of (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide?
The InChIKey is BPRUYQUBGYHBRB-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c1-11-4-2-5-12(10-11)6-7-13(21)19-8-3-9-20-14(22)15(16,17)18/h2,4-7,10H,3,8-9H2,1H3,(H,19,21)(H,20,22)/b7-6+.
What are the key properties of (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide?
(E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide has a molecular weight of 314.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methylphenyl)-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]prop-2-enamide is sourced from PubChem (CID 108934921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).