(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one

C12H16F3N3O — CID 58127044

IUPAC(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
SMILESCC(C)n1c(C(=O)/C=C/N(C)C)cnc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-8(2)18-9(10(19)5-6-17(3)4)7-16-11(18)12(13,14)15/h5-8H,1-4H3/b6-5+
InChIKeyRXGKEYTXJHEQPS-AATRIKPKSA-N
MW275.27 g/mol
LogP2.74
Rot. Bonds4

About (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one

(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one (PubChem CID 58127044) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
PubChem CID58127044
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one
SMILESCC(C)n1c(C(=O)/C=C/N(C)C)cnc1C(F)(F)F
InChIInChI=1S/C12H16F3N3O/c1-8(2)18-9(10(19)5-6-17(3)4)7-16-11(18)12(13,14)15/h5-8H,1-4H3/b6-5+
InChIKeyRXGKEYTXJHEQPS-AATRIKPKSA-N
XLogP2.74
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one (CID 58127044) is (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one is CC(C)n1c(C(=O)/C=C/N(C)C)cnc1C(F)(F)F.
What is the InChIKey of (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
The InChIKey is RXGKEYTXJHEQPS-AATRIKPKSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-8(2)18-9(10(19)5-6-17(3)4)7-16-11(18)12(13,14)15/h5-8H,1-4H3/b6-5+.
What are the key properties of (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one?
(E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one has a molecular weight of 275.27 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(dimethylamino)-1-[3-propan-2-yl-2-(trifluoromethyl)imidazol-4-yl]prop-2-en-1-one is sourced from PubChem (CID 58127044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).