(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide

C16H16BrFN2O — CID 7967077

IUPAC(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)cc1F)C(=O)NC1CCCCC1
InChIInChI=1S/C16H16BrFN2O/c17-13-7-6-11(15(18)9-13)8-12(10-19)16(21)20-14-4-2-1-3-5-14/h6-9,14H,1-5H2,(H,20,21)/b12-8+
InChIKeyVBTHEMLGMGTYDR-XYOKQWHBSA-N
MW351.22 g/mol
LogP3.94
Rot. Bonds3

About (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide

(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 7967077) has the molecular formula C16H16BrFN2O and a molecular weight of 351.22 g/mol. Its IUPAC name is (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID7967077
Molecular FormulaC16H16BrFN2O
Molecular Weight351.22 g/mol
Exact Mass350.04
IUPAC Name(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide
SMILESN#C/C(=C\c1ccc(Br)cc1F)C(=O)NC1CCCCC1
InChIInChI=1S/C16H16BrFN2O/c17-13-7-6-11(15(18)9-13)8-12(10-19)16(21)20-14-4-2-1-3-5-14/h6-9,14H,1-5H2,(H,20,21)/b12-8+
InChIKeyVBTHEMLGMGTYDR-XYOKQWHBSA-N
XLogP3.94
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.22
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-cyclopentyl-3-(2-fluorophenyl)prop-2-enamide
CID 51322190
(E)-2-cyano-N-cyclohexyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-enamide
CID 2387889
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-cycloheptylprop-2-enamide
CID 19631650
(E)-3-(5-bromo-2-prop-2-ynoxyphenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 8865813
(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]-2-cyano-N-cyclopentylprop-2-enamide
CID 17255348
(Z)-3-(5-bromothiophen-2-yl)-2-cyano-N-cyclohexylprop-2-enamide
CID 2688615
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
3-(3-chloro-2,4,5-trifluorophenyl)-2-cyano-N-cyclopropylprop-2-enamide
CID 171316212
(Z)-2-cyano-N-cyclohexyl-3-(4,5-dibromofuran-2-yl)prop-2-enamide
CID 92962211
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-(2,4-dichlorophenyl)prop-2-enamide
CID 18280514
3-(2-bromo-4-hydroxy-5-methoxyphenyl)-2-cyano-N-cyclohexylprop-2-enamide
CID 76871334
(E)-2-cyano-N-cyclododecyl-3-(2-methoxyphenyl)prop-2-enamide
CID 19175296

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide (CID 7967077) is (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide is N#C/C(=C\c1ccc(Br)cc1F)C(=O)NC1CCCCC1.
What is the InChIKey of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is VBTHEMLGMGTYDR-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H16BrFN2O/c17-13-7-6-11(15(18)9-13)8-12(10-19)16(21)20-14-4-2-1-3-5-14/h6-9,14H,1-5H2,(H,20,21)/b12-8+.
What are the key properties of (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide?
(E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 351.22 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-bromo-2-fluorophenyl)-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 7967077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).