(3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate

C20H24BrClF3NO2 — CID 143845582

IUPAC(3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate
SMILESC=C/C=C(\C)Br.CCN(C/C=C/CC(F)(F)F)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClF3NO2.C5H7Br/c1-2-20(10-4-3-9-15(17,18)19)14(21)22-11-12-5-7-13(16)8-6-12;1-3-4-5(2)6/h3-8H,2,9-11H2,1H3;3-4H,1H2,2H3/b4-3+;5-4+
InChIKeyDWMGIHSGJQKFKL-RNFRHVCESA-N
MW482.77 g/mol
LogP7.28
Rot. Bonds7

About (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate

(3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate (PubChem CID 143845582) has the molecular formula C20H24BrClF3NO2 and a molecular weight of 482.77 g/mol. Its IUPAC name is (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate.

Molecular Properties

Compound Name(3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate
PubChem CID143845582
Molecular FormulaC20H24BrClF3NO2
Molecular Weight482.77 g/mol
Exact Mass481.06
IUPAC Name(3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate
SMILESC=C/C=C(\C)Br.CCN(C/C=C/CC(F)(F)F)C(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C15H17ClF3NO2.C5H7Br/c1-2-20(10-4-3-9-15(17,18)19)14(21)22-11-12-5-7-13(16)8-6-12;1-3-4-5(2)6/h3-8H,2,9-11H2,1H3;3-4H,1H2,2H3/b4-3+;5-4+
InChIKeyDWMGIHSGJQKFKL-RNFRHVCESA-N
XLogP7.28
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.77
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 154246596
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CID 154343076
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CID 154448111
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CID 166715686
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CID 169225066
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CID 46909844
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CID 130581201

Frequently Asked Questions

What is the IUPAC name of (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate?
The IUPAC name of (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate (CID 143845582) is (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate.
What is the SMILES notation for (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate?
The canonical SMILES for (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate is C=C/C=C(\C)Br.CCN(C/C=C/CC(F)(F)F)C(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate?
The InChIKey is DWMGIHSGJQKFKL-RNFRHVCESA-N. The full InChI is InChI=1S/C15H17ClF3NO2.C5H7Br/c1-2-20(10-4-3-9-15(17,18)19)14(21)22-11-12-5-7-13(16)8-6-12;1-3-4-5(2)6/h3-8H,2,9-11H2,1H3;3-4H,1H2,2H3/b4-3+;5-4+.
What are the key properties of (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate?
(3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate has a molecular weight of 482.77 g/mol, XLogP of 7.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-bromopenta-1,3-diene;(4-chlorophenyl)methyl N-ethyl-N-[(E)-5,5,5-trifluoropent-2-enyl]carbamate is sourced from PubChem (CID 143845582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).