1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate

C26H20Cl4F6N4O5 — CID 158632026

IUPAC1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\N)C(F)(F)F.O=C=NCc1cccc(Cl)c1Cl.O=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2F3N2O2.C8H5Cl2NO.C6H8F3NO2/c13-7-3-1-2-6(10(7)14)5-19-9(20)4-8(12(15,16)17)18-11(19)21;9-7-3-1-2-6(8(7)10)4-11-5-12;1-2-12-5(11)3-4(10)6(7,8)9/h1-4H,5H2,(H,18,21);1-3H,4H2;3H,2,10H2,1H3/b;;4-3-
InChIKeyHZHVOOWIMZOCBG-PWIAZYAQSA-N
MW724.27 g/mol
LogP6.69
Rot. Bonds6

About 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate

1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate (PubChem CID 158632026) has the molecular formula C26H20Cl4F6N4O5 and a molecular weight of 724.27 g/mol. Its IUPAC name is 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate.

Molecular Properties

Compound Name1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate
PubChem CID158632026
Molecular FormulaC26H20Cl4F6N4O5
Molecular Weight724.27 g/mol
Exact Mass722.01
IUPAC Name1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate
SMILESCCOC(=O)/C=C(\N)C(F)(F)F.O=C=NCc1cccc(Cl)c1Cl.O=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H7Cl2F3N2O2.C8H5Cl2NO.C6H8F3NO2/c13-7-3-1-2-6(10(7)14)5-19-9(20)4-8(12(15,16)17)18-11(19)21;9-7-3-1-2-6(8(7)10)4-11-5-12;1-2-12-5(11)3-4(10)6(7,8)9/h1-4H,5H2,(H,18,21);1-3H,4H2;3H,2,10H2,1H3/b;;4-3-
InChIKeyHZHVOOWIMZOCBG-PWIAZYAQSA-N
XLogP6.69
TPSA136.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.27
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate?
The IUPAC name of 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate (CID 158632026) is 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate.
What is the SMILES notation for 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate?
The canonical SMILES for 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate is CCOC(=O)/C=C(\N)C(F)(F)F.O=C=NCc1cccc(Cl)c1Cl.O=c1cc(C(F)(F)F)[nH]c(=O)n1Cc1cccc(Cl)c1Cl.
What is the InChIKey of 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate?
The InChIKey is HZHVOOWIMZOCBG-PWIAZYAQSA-N. The full InChI is InChI=1S/C12H7Cl2F3N2O2.C8H5Cl2NO.C6H8F3NO2/c13-7-3-1-2-6(10(7)14)5-19-9(20)4-8(12(15,16)17)18-11(19)21;9-7-3-1-2-6(8(7)10)4-11-5-12;1-2-12-5(11)3-4(10)6(7,8)9/h1-4H,5H2,(H,18,21);1-3H,4H2;3H,2,10H2,1H3/b;;4-3-.
What are the key properties of 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate?
1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate has a molecular weight of 724.27 g/mol, XLogP of 6.69, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dichloro-3-(isocyanatomethyl)benzene;3-[(2,3-dichlorophenyl)methyl]-6-(trifluoromethyl)-1H-pyrimidine-2,4-dione;ethyl (Z)-3-amino-4,4,4-trifluorobut-2-enoate is sourced from PubChem (CID 158632026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).