1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one

C16H13FINO — CID 1100946

IUPAC1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(F)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C16H13FINO/c1-11(19-15-8-6-14(18)7-9-15)10-16(20)12-2-4-13(17)5-3-12/h2-10,19H,1H3
InChIKeyLQKUHMVHORVDIN-UHFFFAOYSA-N
MW381.19 g/mol
LogP4.63
Rot. Bonds4

About 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one

1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one (PubChem CID 1100946) has the molecular formula C16H13FINO and a molecular weight of 381.19 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one
PubChem CID1100946
Molecular FormulaC16H13FINO
Molecular Weight381.19 g/mol
Exact Mass381.00
IUPAC Name1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one
SMILESCC(=CC(=O)c1ccc(F)cc1)Nc1ccc(I)cc1
InChIInChI=1S/C16H13FINO/c1-11(19-15-8-6-14(18)7-9-15)10-16(20)12-2-4-13(17)5-3-12/h2-10,19H,1H3
InChIKeyLQKUHMVHORVDIN-UHFFFAOYSA-N
XLogP4.63
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.19
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluoro-3-methylanilino)-1-(4-methylphenyl)but-2-en-1-one
CID 2951689
1-(4-fluorophenyl)-3-(4-iodoanilino)prop-2-en-1-one
CID 171157335
4-[[4-(4-bromophenyl)-4-oxobut-2-en-2-yl]amino]benzoic acid
CID 1276376
3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 5244716
(E)-3-(4-fluoro-3-methylanilino)-1-phenylbut-2-en-1-one
CID 6311790
3-(4-chloroanilino)-1-(4-methoxyphenyl)but-2-en-1-one
CID 799198
N-(4-iodophenyl)acetamide
CID 12147
N-[4-[[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]amino]phenyl]acetamide
CID 19580690
4-[(4-fluorobenzoyl)amino]-N-[2-[(4-iodobenzoyl)amino]ethyl]benzamide
CID 121062019
N-[4-(4-iodobenzoyl)phenyl]acetamide
CID 43337938
(Z)-1-(4-bromophenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5408042
(E)-1-phenyl-3-(4-phenyldiazenylanilino)but-2-en-1-one
CID 39428563

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one?
The IUPAC name of 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one (CID 1100946) is 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one is CC(=CC(=O)c1ccc(F)cc1)Nc1ccc(I)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one?
The InChIKey is LQKUHMVHORVDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FINO/c1-11(19-15-8-6-14(18)7-9-15)10-16(20)12-2-4-13(17)5-3-12/h2-10,19H,1H3.
What are the key properties of 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one?
1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one has a molecular weight of 381.19 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-(4-iodoanilino)but-2-en-1-one is sourced from PubChem (CID 1100946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).