2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide

C11H12BrFN2O — CID 104778206

IUPAC2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide
SMILESC=CCC(N)C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN2O/c1-2-3-10(14)11(16)15-7-4-5-9(13)8(12)6-7/h2,4-6,10H,1,3,14H2,(H,15,16)
InChIKeyKPSAGXVVWCBJJC-UHFFFAOYSA-N
MW287.13 g/mol
LogP2.43
Rot. Bonds4

About 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide

2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide (PubChem CID 104778206) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide.

Molecular Properties

Compound Name2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide
PubChem CID104778206
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide
SMILESC=CCC(N)C(=O)Nc1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFN2O/c1-2-3-10(14)11(16)15-7-4-5-9(13)8(12)6-7/h2,4-6,10H,1,3,14H2,(H,15,16)
InChIKeyKPSAGXVVWCBJJC-UHFFFAOYSA-N
XLogP2.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(5-bromo-2,4-difluorophenyl)pent-4-enamide
CID 102853712
(2S)-2-amino-N-(3-bromo-4-fluorophenyl)-4-phenylbutanamide
CID 104984797
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-3-methylbutanamide
CID 104778265
(2R)-2-amino-N-(3-bromo-4-fluorophenyl)-2-phenylacetamide
CID 103794894
3-amino-N-(3-bromo-4-fluorophenyl)butanamide
CID 115738294
N-(3-bromo-4-fluorophenyl)-2-methyl-3-(methylamino)propanamide
CID 115738288
N-(3-bromo-4-fluorophenyl)-2-carbamothioylbutanamide
CID 104779003
2-amino-N-(5-methyl-3-pyridinyl)pent-4-enamide
CID 107585442
N-(4-bromophenyl)-2-(3,4-difluorophenyl)pent-4-enamide
CID 118368439
N-(3-bromo-4-fluorophenyl)-2-cyanopropanamide
CID 115664983
3-(3-bromo-4-fluorophenyl)-1-(2-hydroxyethyl)-1-prop-2-enylurea
CID 111475913
4-amino-N-(3-bromo-4-fluorophenyl)-4-(4-bromothiophen-2-yl)-2-methylbutanamide
CID 156570202

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide?
The IUPAC name of 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide (CID 104778206) is 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide.
What is the SMILES notation for 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide?
The canonical SMILES for 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide is C=CCC(N)C(=O)Nc1ccc(F)c(Br)c1.
What is the InChIKey of 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide?
The InChIKey is KPSAGXVVWCBJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c1-2-3-10(14)11(16)15-7-4-5-9(13)8(12)6-7/h2,4-6,10H,1,3,14H2,(H,15,16).
What are the key properties of 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide?
2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide has a molecular weight of 287.13 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-bromo-4-fluorophenyl)pent-4-enamide is sourced from PubChem (CID 104778206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).