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

C12H12BrF2NO2 — CID 113462676

IUPAC(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC(F)(F)CO
InChIInChI=1S/C12H12BrF2NO2/c13-10-4-1-9(2-5-10)3-6-11(18)16-7-12(14,15)8-17/h1-6,17H,7-8H2,(H,16,18)/b6-3+
InChIKeyFCIJIINXTKCQJX-ZZXKWVIFSA-N
MW320.13 g/mol
LogP2.21
Rot. Bonds5

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

(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide (PubChem CID 113462676) has the molecular formula C12H12BrF2NO2 and a molecular weight of 320.13 g/mol. Its IUPAC name is (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
PubChem CID113462676
Molecular FormulaC12H12BrF2NO2
Molecular Weight320.13 g/mol
Exact Mass319.00
IUPAC Name(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Br)cc1)NCC(F)(F)CO
InChIInChI=1S/C12H12BrF2NO2/c13-10-4-1-9(2-5-10)3-6-11(18)16-7-12(14,15)8-17/h1-6,17H,7-8H2,(H,16,18)/b6-3+
InChIKeyFCIJIINXTKCQJX-ZZXKWVIFSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]acetate
CID 43404674
3-[[(E)-3-(4-bromophenyl)prop-2-enoyl]amino]-2,2-dimethylpropanoic acid
CID 81368161
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(3-fluorophenyl)prop-2-enamide
CID 104857440
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(furan-2-yl)prop-2-enamide
CID 104857087
(E)-3-(4-bromophenyl)-N-(3,3-difluoro-2-hydroxypropyl)prop-2-enamide
CID 113258550
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
(E)-3-(4-bromophenyl)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 90355915
3-(4-chlorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 102603527
(E)-N-[(4-bromophenyl)methyl]-3-(4-chlorophenyl)prop-2-enamide
CID 63529144
(E)-3-(4-bromophenyl)-N-hexylprop-2-enamide
CID 6024199
(E)-3-(4-bromophenyl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115627994
3-[3-(4-bromophenyl)prop-2-enoylamino]-2-methylpropanoic acid
CID 76953453

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
The IUPAC name of (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide (CID 113462676) is (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide is O=C(/C=C/c1ccc(Br)cc1)NCC(F)(F)CO.
What is the InChIKey of (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
The InChIKey is FCIJIINXTKCQJX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C12H12BrF2NO2/c13-10-4-1-9(2-5-10)3-6-11(18)16-7-12(14,15)8-17/h1-6,17H,7-8H2,(H,16,18)/b6-3+.
What are the key properties of (E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide?
(E)-3-(4-bromophenyl)-N-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide has a molecular weight of 320.13 g/mol, XLogP of 2.21, 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-(2,2-difluoro-3-hydroxypropyl)prop-2-enamide is sourced from PubChem (CID 113462676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).