ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate

C19H24F3NO4 — CID 126556415

IUPACditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate
SMILESC=Cc1c(C(F)(F)F)cc(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C19H24F3NO4/c1-8-10-12(19(20,21)22)9-11(15(24)26-17(2,3)4)13(14(10)23)16(25)27-18(5,6)7/h8-9H,1,23H2,2-7H3
InChIKeyTWRRYVGVVDIJBQ-UHFFFAOYSA-N
MW387.40 g/mol
LogP4.84
Rot. Bonds3

About ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate

ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate (PubChem CID 126556415) has the molecular formula C19H24F3NO4 and a molecular weight of 387.40 g/mol. Its IUPAC name is ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate
PubChem CID126556415
Molecular FormulaC19H24F3NO4
Molecular Weight387.40 g/mol
Exact Mass387.17
IUPAC Nameditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate
SMILESC=Cc1c(C(F)(F)F)cc(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C19H24F3NO4/c1-8-10-12(19(20,21)22)9-11(15(24)26-17(2,3)4)13(14(10)23)16(25)27-18(5,6)7/h8-9H,1,23H2,2-7H3
InChIKeyTWRRYVGVVDIJBQ-UHFFFAOYSA-N
XLogP4.84
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate?
The IUPAC name of ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate (CID 126556415) is ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate.
What is the SMILES notation for ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate?
The canonical SMILES for ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate is C=Cc1c(C(F)(F)F)cc(C(=O)OC(C)(C)C)c(C(=O)OC(C)(C)C)c1N.
What is the InChIKey of ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate?
The InChIKey is TWRRYVGVVDIJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3NO4/c1-8-10-12(19(20,21)22)9-11(15(24)26-17(2,3)4)13(14(10)23)16(25)27-18(5,6)7/h8-9H,1,23H2,2-7H3.
What are the key properties of ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate?
ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate has a molecular weight of 387.40 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 3-amino-4-ethenyl-5-(trifluoromethyl)benzene-1,2-dicarboxylate is sourced from PubChem (CID 126556415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).