tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate

C14H13ClFNO2 — CID 59377125

IUPACtert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate
SMILES[C-]#[N+]c1cc(F)c(/C=C/C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C14H13ClFNO2/c1-14(2,3)19-13(18)6-5-9-7-10(15)12(17-4)8-11(9)16/h5-8H,1-3H3/b6-5+
InChIKeyQTALONCBPAEXSS-AATRIKPKSA-N
MW281.71 g/mol
LogP4.38
Rot. Bonds2

About tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate

tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate (PubChem CID 59377125) has the molecular formula C14H13ClFNO2 and a molecular weight of 281.71 g/mol. Its IUPAC name is tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate
PubChem CID59377125
Molecular FormulaC14H13ClFNO2
Molecular Weight281.71 g/mol
Exact Mass281.06
IUPAC Nametert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate
SMILES[C-]#[N+]c1cc(F)c(/C=C/C(=O)OC(C)(C)C)cc1Cl
InChIInChI=1S/C14H13ClFNO2/c1-14(2,3)19-13(18)6-5-9-7-10(15)12(17-4)8-11(9)16/h5-8H,1-3H3/b6-5+
InChIKeyQTALONCBPAEXSS-AATRIKPKSA-N
XLogP4.38
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.71
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate (CID 59377125) is tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate is [C-]#[N+]c1cc(F)c(/C=C/C(=O)OC(C)(C)C)cc1Cl.
What is the InChIKey of tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate?
The InChIKey is QTALONCBPAEXSS-AATRIKPKSA-N. The full InChI is InChI=1S/C14H13ClFNO2/c1-14(2,3)19-13(18)6-5-9-7-10(15)12(17-4)8-11(9)16/h5-8H,1-3H3/b6-5+.
What are the key properties of tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate?
tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate has a molecular weight of 281.71 g/mol, XLogP of 4.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-(5-chloro-2-fluoro-4-isocyanophenyl)prop-2-enoate is sourced from PubChem (CID 59377125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).