1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one

C12H13BrFNO — CID 116589776

IUPAC1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c1-2-5-15-8-10(16)6-9-3-4-12(14)11(13)7-9/h2-4,7,15H,1,5-6,8H2
InChIKeyMUUIGVNNWDOUIB-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.48
Rot. Bonds6

About 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one

1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one (PubChem CID 116589776) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
PubChem CID116589776
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one
SMILESC=CCNCC(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c1-2-5-15-8-10(16)6-9-3-4-12(14)11(13)7-9/h2-4,7,15H,1,5-6,8H2
InChIKeyMUUIGVNNWDOUIB-UHFFFAOYSA-N
XLogP2.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521
1-(5-bromo-3-pyridinyl)-3-(prop-2-enylamino)propan-2-one
CID 116589928
1-(3-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589848
1-(3-bromo-4-fluorophenyl)-3-(1,3-dioxolan-2-yl)propan-2-one
CID 103543625
1-(5-bromo-2-fluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589827
N-(2-aminoethyl)-2-(3-bromo-4-fluorophenyl)acetamide;hydrochloride
CID 119384307
1-(4-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589847
1-(5-bromothiophen-2-yl)-3-(prop-2-enylamino)propan-2-one
CID 116589662
N-(4-bromo-3-fluorophenyl)-2-(prop-2-enylamino)acetamide
CID 79279349
N-[(3-bromo-4-fluorophenyl)methyl]hydroxylamine
CID 82686499
1-(3-bromo-4-fluorophenyl)-3-(thian-4-yl)propan-2-one
CID 105083961
N-benzyl-2-(3-bromo-4-fluorophenyl)-N-prop-2-enylacetamide
CID 55873125

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one (CID 116589776) is 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one is C=CCNCC(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one?
The InChIKey is MUUIGVNNWDOUIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-2-5-15-8-10(16)6-9-3-4-12(14)11(13)7-9/h2-4,7,15H,1,5-6,8H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one?
1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one has a molecular weight of 286.14 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(prop-2-enylamino)propan-2-one is sourced from PubChem (CID 116589776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).