(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one

C17H15BrFNO — CID 51045921

IUPAC(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2F)cc1C
InChIInChI=1S/C17H15BrFNO/c1-11-3-4-13(9-12(11)2)17(21)7-8-20-16-6-5-14(18)10-15(16)19/h3-10,20H,1-2H3/b8-7+
InChIKeyNRYBBAJEBSTSJF-BQYQJAHWSA-N
MW348.22 g/mol
LogP5.01
Rot. Bonds4

About (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one

(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one (PubChem CID 51045921) has the molecular formula C17H15BrFNO and a molecular weight of 348.22 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
PubChem CID51045921
Molecular FormulaC17H15BrFNO
Molecular Weight348.22 g/mol
Exact Mass347.03
IUPAC Name(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
SMILESCc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2F)cc1C
InChIInChI=1S/C17H15BrFNO/c1-11-3-4-13(9-12(11)2)17(21)7-8-20-16-6-5-14(18)10-15(16)19/h3-10,20H,1-2H3/b8-7+
InChIKeyNRYBBAJEBSTSJF-BQYQJAHWSA-N
XLogP5.01
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 55.01
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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Related Compounds

3-(4-bromo-2-fluoroanilino)-1-(4-ethylphenyl)prop-2-en-1-one
CID 4012700
(E)-3-(2-bromo-4-methylanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045941
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 4045664
1-(4-bromophenyl)-3-(2,5-dimethylanilino)prop-2-en-1-one
CID 2917145
(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
1-(4-bromophenyl)-3-(2-methylanilino)prop-2-en-1-one
CID 799106
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
N-(4-bromo-2-methylphenyl)-3,4-dimethylbenzamide
CID 789005
4-(4-bromo-2-fluoroanilino)-3-methylbenzoic acid
CID 55224143
1-(4-bromophenyl)-3-(2-methyl-4-nitroanilino)prop-2-en-1-one
CID 2849249
(E)-3-[4-(dimethylamino)anilino]-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045881

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one (CID 51045921) is (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one is Cc1ccc(C(=O)/C=C/Nc2ccc(Br)cc2F)cc1C.
What is the InChIKey of (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
The InChIKey is NRYBBAJEBSTSJF-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H15BrFNO/c1-11-3-4-13(9-12(11)2)17(21)7-8-20-16-6-5-14(18)10-15(16)19/h3-10,20H,1-2H3/b8-7+.
What are the key properties of (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one?
(E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one has a molecular weight of 348.22 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one is sourced from PubChem (CID 51045921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).