(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C14H17BrFNO2 — CID 115884572

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(O)C(C)(C)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO2/c1-9(18)14(2,3)17-13(19)7-4-10-8-11(15)5-6-12(10)16/h4-9,18H,1-3H3,(H,17,19)/b7-4+
InChIKeyDNDWRAXRIMIAQT-QPJJXVBHSA-N
MW330.20 g/mol
LogP2.88
Rot. Bonds4

About (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 115884572) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID115884572
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(O)C(C)(C)NC(=O)/C=C/c1cc(Br)ccc1F
InChIInChI=1S/C14H17BrFNO2/c1-9(18)14(2,3)17-13(19)7-4-10-8-11(15)5-6-12(10)16/h4-9,18H,1-3H3,(H,17,19)/b7-4+
InChIKeyDNDWRAXRIMIAQT-QPJJXVBHSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 52.88
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

Cinnamamide, 3-bromo-N-(2-hydroxyethyl)-
CID 6434363
(E,2S)-4-(3-bromophenyl)-N-tert-butyl-2-hydroxybut-3-enamide
CID 138982264
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methylbutan-2-yl)prop-2-enamide
CID 8439239
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxyethyl)prop-2-enamide
CID 43388893
(E)-3-(4-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43416603
(E)-3-(3-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43416627
(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxypropyl)prop-2-enamide
CID 43417814
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxybutan-2-yl)prop-2-enamide
CID 43418129
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-hydroxypropyl)prop-2-enamide
CID 43418490
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 43419196
5-bromo-2-fluoro-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
CID 43500489

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 115884572) is (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CC(O)C(C)(C)NC(=O)/C=C/c1cc(Br)ccc1F.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is DNDWRAXRIMIAQT-QPJJXVBHSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-9(18)14(2,3)17-13(19)7-4-10-8-11(15)5-6-12(10)16/h4-9,18H,1-3H3,(H,17,19)/b7-4+.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 330.20 g/mol, XLogP of 2.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-fluorophenyl)-N-(3-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 115884572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).