1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one

C13H13BrF3NO — CID 150639885

IUPAC1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCN(C)C(=Cc1cccc(C(F)(F)F)c1)C(=O)CBr
InChIInChI=1S/C13H13BrF3NO/c1-18(2)11(12(19)8-14)7-9-4-3-5-10(6-9)13(15,16)17/h3-7H,8H2,1-2H3
InChIKeyIZRITYATKXOYCH-UHFFFAOYSA-N
MW336.15 g/mol
LogP3.57
Rot. Bonds4

About 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one

1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one (PubChem CID 150639885) has the molecular formula C13H13BrF3NO and a molecular weight of 336.15 g/mol. Its IUPAC name is 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
PubChem CID150639885
Molecular FormulaC13H13BrF3NO
Molecular Weight336.15 g/mol
Exact Mass335.01
IUPAC Name1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
SMILESCN(C)C(=Cc1cccc(C(F)(F)F)c1)C(=O)CBr
InChIInChI=1S/C13H13BrF3NO/c1-18(2)11(12(19)8-14)7-9-4-3-5-10(6-9)13(15,16)17/h3-7H,8H2,1-2H3
InChIKeyIZRITYATKXOYCH-UHFFFAOYSA-N
XLogP3.57
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.15
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)but-1-enyl]-3-(trifluoromethyl)benzene
CID 79323133
methyl (E)-2-methyl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 11010176
1-[(Z)-2-bromo-2-fluoroethenyl]-3-(trifluoromethyl)benzene
CID 177498684
3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoic acid
CID 54484419
(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-N-[2-(dimethylamino)-2-oxoethyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9480508
(1E,4E)-1-(dimethylamino)-5-[3-(trifluoromethyl)phenyl]penta-1,4-dien-3-one
CID 1479406
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
2-acetamido-3-[3-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 67302082
methyl 4-ethylsulfanyl-3-oxo-2-[[3-(trifluoromethyl)phenyl]methylidene]butanoate
CID 54406153
1-(3,3-diethoxy-2-nitroprop-1-enyl)-3-(trifluoromethyl)benzene
CID 159249644
3-methyl-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)phenyl]methylidene]butan-1-amine
CID 79342888

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The IUPAC name of 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one (CID 150639885) is 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one.
What is the SMILES notation for 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The canonical SMILES for 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one is CN(C)C(=Cc1cccc(C(F)(F)F)c1)C(=O)CBr.
What is the InChIKey of 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
The InChIKey is IZRITYATKXOYCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3NO/c1-18(2)11(12(19)8-14)7-9-4-3-5-10(6-9)13(15,16)17/h3-7H,8H2,1-2H3.
What are the key properties of 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one?
1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one has a molecular weight of 336.15 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(dimethylamino)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one is sourced from PubChem (CID 150639885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).