(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide

C12H12BrF2NO2 — CID 113258550

IUPAC(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC(O)C(F)F
InChIInChI=1S/C12H12BrF2NO2/c13-9-4-1-8(2-5-9)3-6-11(18)16-7-10(17)12(14)15/h1-6,10,12,17H,7H2,(H,16,18)/b6-3+
InChIKeyMMOJIXDUTCABJR-ZZXKWVIFSA-N
MW320.13 g/mol
LogP2.20
Rot. Bonds5

About (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide

(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide (PubChem CID 113258550) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
PubChem CID113258550
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC(O)C(F)F
InChIInChI=1S/C12H12BrF2NO2/c13-9-4-1-8(2-5-9)3-6-11(18)16-7-10(17)12(14)15/h1-6,10,12,17H,7H2,(H,16,18)/b6-3+
InChIKeyMMOJIXDUTCABJR-ZZXKWVIFSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(4-bromophenyl)-N-(2-cyclopropyl-2-hydroxyethyl)prop-2-enamide
CID 76994748
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453
(2S)-4-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2-hydroxybutanoic acid
CID 107834475
2-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)acetamide
CID 103769732
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
CID 113462676
(E)-N-(3,3-difluoro-2-hydroxypropyl)-3-(furan-2-yl)prop-2-enamide
CID 103769714
methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
3-[3-(4-fluorophenyl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113763
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(E)-3-(2-chloro-6-fluorophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 103769871
(E)-3-(4-bromophenyl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
CID 103876818
(E)-N-(2-hydroxy-3-methylbutyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 115746094

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide (CID 113258550) is (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NCC(O)C(F)F.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
The InChIKey is MMOJIXDUTCABJR-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c13-9-4-1-8(2-5-9)3-6-11(18)16-7-10(17)12(14)15/h1-6,10,12,17H,7H2,(H,16,18)/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide has a molecular weight of 320.13 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 113258550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).