(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide

C15H17BrFNO2 — CID 104956948

IUPAC(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C15H17BrFNO2/c16-11-6-7-12(17)10(9-11)5-8-15(20)18-13-3-1-2-4-14(13)19/h5-9,13-14,19H,1-4H2,(H,18,20)/b8-5+/t13-,14-/m0/s1
InChIKeySECCNRIVTPLZHB-NSDHSQQOSA-N
MW342.21 g/mol
LogP3.02
Rot. Bonds3

About (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide

(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide (PubChem CID 104956948) has the molecular formula C15H17BrFNO2 and a molecular weight of 342.21 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
PubChem CID104956948
Molecular FormulaC15H17BrFNO2
Molecular Weight342.21 g/mol
Exact Mass341.04
IUPAC Name(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
SMILESO=C(/C=C/c1cc(Br)ccc1F)N[C@H]1CCCC[C@@H]1O
InChIInChI=1S/C15H17BrFNO2/c16-11-6-7-12(17)10(9-11)5-8-15(20)18-13-3-1-2-4-14(13)19/h5-9,13-14,19H,1-4H2,(H,18,20)/b8-5+/t13-,14-/m0/s1
InChIKeySECCNRIVTPLZHB-NSDHSQQOSA-N
XLogP3.02
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.21
LogP ≤ 53.02
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

(E)-3-(5-bromo-2-methoxyphenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104957071
3-(3-bromophenyl)-N-(2-hydroxycyclohexyl)prop-2-enamide
CID 76941453
(E)-3-(4-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide
CID 104956851
3-(5-bromo-2-fluorophenyl)-N-(2,6-dioxopiperidin-3-yl)prop-2-enamide
CID 77109826
(E)-3-(5-bromo-2-fluorophenyl)-N-(1-methylsulfonylpiperidin-4-yl)prop-2-enamide
CID 46462391
(E)-N-[(1S,2S)-2-hydroxycyclohexyl]-3-(2-methylphenyl)prop-2-enamide
CID 104957464
(E)-3-(5-bromo-2-fluorophenyl)-N-tert-butylprop-2-enamide
CID 8779992
(E)-N-(2-hydroxycyclohexyl)-3-phenylprop-2-enamide
CID 14965451
(E)-N-(1-benzylpiperidin-4-yl)-3-(5-bromo-2-fluorophenyl)prop-2-enamide
CID 26681649
(E)-3-(3-fluoro-4-methoxyphenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927946
(3R)-N'-[(E)-3-(5-bromo-2-fluorophenyl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083269
(E)-3-(2,3-dichlorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]prop-2-enamide
CID 104927217

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
The IUPAC name of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide (CID 104956948) is (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
The canonical SMILES for (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide is O=C(/C=C/c1cc(Br)ccc1F)N[C@H]1CCCC[C@@H]1O.
What is the InChIKey of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
The InChIKey is SECCNRIVTPLZHB-NSDHSQQOSA-N. The full InChI is InChI=1S/C15H17BrFNO2/c16-11-6-7-12(17)10(9-11)5-8-15(20)18-13-3-1-2-4-14(13)19/h5-9,13-14,19H,1-4H2,(H,18,20)/b8-5+/t13-,14-/m0/s1.
What are the key properties of (E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide?
(E)-3-(5-bromo-2-fluorophenyl)-N-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide has a molecular weight of 342.21 g/mol, XLogP of 3.02, 3 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-[(1S,2S)-2-hydroxycyclohexyl]prop-2-enamide is sourced from PubChem (CID 104956948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).