[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate

C16H14Cl3NO — CID 54756728

IUPAC[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/c1ccc(C)c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO/c1-11-8-9-12(14-7-3-2-6-13(11)14)5-4-10-21-15(20)16(17,18)19/h2-9,20H,10H2,1H3/b5-4+,20-15+
InChIKeyNVLIEFGFZZTDBQ-KNLQJOFJSA-N
MW342.65 g/mol
LogP5.53
Rot. Bonds3

About [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate

[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate (PubChem CID 54756728) has the molecular formula C16H14Cl3NO and a molecular weight of 342.65 g/mol. Its IUPAC name is [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate.

Molecular Properties

Compound Name[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
PubChem CID54756728
Molecular FormulaC16H14Cl3NO
Molecular Weight342.65 g/mol
Exact Mass341.01
IUPAC Name[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate
SMILES[H]/N=C(/OC/C=C/c1ccc(C)c2ccccc12)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3NO/c1-11-8-9-12(14-7-3-2-6-13(11)14)5-4-10-21-15(20)16(17,18)19/h2-9,20H,10H2,1H3/b5-4+,20-15+
InChIKeyNVLIEFGFZZTDBQ-KNLQJOFJSA-N
XLogP5.53
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.65
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[(E)-3-(3-fluorophenyl)prop-2-enyl] 2,2,2-trichloroethanimidate
CID 21469208
[(E)-3-phenylprop-2-enyl] 2,2,2-trifluoroethanimidate
CID 10537359
[(E)-4-hydroxy-4-(4-methoxyphenyl)but-2-enyl] 2,2,2-trichloroethanimidate
CID 70676368
1-methyl-4-(2-phenylethenyl)naphthalene
CID 4283155
(4-hydroxyphenyl)methyl 2,2,2-trichloroethanimidate
CID 89030746
[(E)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-phenylpent-3-enyl] 2,2,2-trichloroethanimidate
CID 102363813
sodium;hydride;2-phenylethyl 2,2,2-trichloroethanimidate
CID 70257808
ditert-butyl 2-[(4-methylnaphthalen-1-yl)methylidene]propanedioate
CID 11682152
1-[3-(4-methylnaphthalen-1-yl)prop-2-enyl]benzotriazole
CID 3756279
2-phenylpropan-2-yl 2,2,2-trichloroethanimidate
CID 11140517
N-benzyl-2,2,2-trichloroacetamide;benzyl 2,2,2-trichloroethanimidate
CID 175728372
[(2R,3S)-2-methyl-3-phenyloxiran-2-yl]methyl 2,2,2-trichloroethanimidate
CID 10518914

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The IUPAC name of [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate (CID 54756728) is [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate.
What is the SMILES notation for [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The canonical SMILES for [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate is [H]/N=C(/OC/C=C/c1ccc(C)c2ccccc12)C(Cl)(Cl)Cl.
What is the InChIKey of [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
The InChIKey is NVLIEFGFZZTDBQ-KNLQJOFJSA-N. The full InChI is InChI=1S/C16H14Cl3NO/c1-11-8-9-12(14-7-3-2-6-13(11)14)5-4-10-21-15(20)16(17,18)19/h2-9,20H,10H2,1H3/b5-4+,20-15+.
What are the key properties of [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate?
[(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate has a molecular weight of 342.65 g/mol, XLogP of 5.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-methylnaphthalen-1-yl)prop-2-enyl] 2,2,2-trichloroethanimidate is sourced from PubChem (CID 54756728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).