3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

C18H17BrFNO2 — CID 4045664

IUPAC3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)C=CNc2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H17BrFNO2/c1-12(2)23-15-6-3-13(4-7-15)18(22)9-10-21-17-8-5-14(19)11-16(17)20/h3-12,21H,1-2H3
InChIKeyVFJZMDDULADGLG-UHFFFAOYSA-N
MW378.24 g/mol
LogP5.18
Rot. Bonds6

About 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one

3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (PubChem CID 4045664) has the molecular formula C18H17BrFNO2 and a molecular weight of 378.24 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
PubChem CID4045664
Molecular FormulaC18H17BrFNO2
Molecular Weight378.24 g/mol
Exact Mass377.04
IUPAC Name3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)C=CNc2ccc(Br)cc2F)cc1
InChIInChI=1S/C18H17BrFNO2/c1-12(2)23-15-6-3-13(4-7-15)18(22)9-10-21-17-8-5-14(19)11-16(17)20/h3-12,21H,1-2H3
InChIKeyVFJZMDDULADGLG-UHFFFAOYSA-N
XLogP5.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.24
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(4-bromo-2-fluoroanilino)-1-(3,4-dimethylphenyl)prop-2-en-1-one
CID 51045921
1-(4-bromophenyl)-3-(2,4-difluoroanilino)prop-2-en-1-one
CID 818382
(Z)-3-(2,4-difluoroanilino)-1-(4-fluorophenyl)prop-2-en-1-one
CID 18527574
4-[[3-oxo-3-(4-propan-2-yloxyphenyl)prop-1-enyl]amino]benzoic acid
CID 3507537
(5-bromo-2-fluorophenyl)-(4-propan-2-yloxyphenyl)methanone
CID 43339553
N-(4-bromo-2-fluorophenyl)-2-(4-bromophenoxy)propanamide
CID 18084152
(E)-1-(4-bromophenyl)-3-(5-methoxy-2-methylanilino)prop-2-en-1-one
CID 51045775
N-(4-bromo-2-fluorophenyl)-2-(4-fluorophenoxy)propanamide
CID 18084154
3-(2,4-difluoroanilino)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 5253519
4-bromo-2-fluoro-N-(3-propan-2-yloxyphenyl)aniline
CID 67925820
(2S)-N-(4-bromo-2-fluorophenyl)-2-(4-chlorophenoxy)propanamide
CID 7959134

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one (CID 4045664) is 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is CC(C)Oc1ccc(C(=O)C=CNc2ccc(Br)cc2F)cc1.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
The InChIKey is VFJZMDDULADGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO2/c1-12(2)23-15-6-3-13(4-7-15)18(22)9-10-21-17-8-5-14(19)11-16(17)20/h3-12,21H,1-2H3.
What are the key properties of 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one?
3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one has a molecular weight of 378.24 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 4045664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).