(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one

C16H15BrF3N3O — CID 90447067

IUPAC(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(Br)cc1C(=O)/C=C/N(C)C
InChIInChI=1S/C16H15BrF3N3O/c1-10-21-15(16(18,19)20)9-23(10)13-5-4-11(17)8-12(13)14(24)6-7-22(2)3/h4-9H,1-3H3/b7-6+
InChIKeyPUMQFLSPJSTRAD-VOTSOKGWSA-N
MW402.21 g/mol
LogP4.22
Rot. Bonds4

About (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one

(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one (PubChem CID 90447067) has the molecular formula C16H15BrF3N3O and a molecular weight of 402.21 g/mol. Its IUPAC name is (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
PubChem CID90447067
Molecular FormulaC16H15BrF3N3O
Molecular Weight402.21 g/mol
Exact Mass401.04
IUPAC Name(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one
SMILESCc1nc(C(F)(F)F)cn1-c1ccc(Br)cc1C(=O)/C=C/N(C)C
InChIInChI=1S/C16H15BrF3N3O/c1-10-21-15(16(18,19)20)9-23(10)13-5-4-11(17)8-12(13)14(24)6-7-22(2)3/h4-9H,1-3H3/b7-6+
InChIKeyPUMQFLSPJSTRAD-VOTSOKGWSA-N
XLogP4.22
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.21
LogP ≤ 54.22
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)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The IUPAC name of (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one (CID 90447067) is (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The canonical SMILES for (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one is Cc1nc(C(F)(F)F)cn1-c1ccc(Br)cc1C(=O)/C=C/N(C)C.
What is the InChIKey of (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
The InChIKey is PUMQFLSPJSTRAD-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H15BrF3N3O/c1-10-21-15(16(18,19)20)9-23(10)13-5-4-11(17)8-12(13)14(24)6-7-22(2)3/h4-9H,1-3H3/b7-6+.
What are the key properties of (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one?
(E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one has a molecular weight of 402.21 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-bromo-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-3-(dimethylamino)prop-2-en-1-one is sourced from PubChem (CID 90447067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).