tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate

C14H22ClF3O2 — CID 102003736

IUPACtert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate
SMILESCCCCCC/C(=C(/Cl)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H22ClF3O2/c1-5-6-7-8-9-10(14(16,17)18)11(15)12(19)20-13(2,3)4/h5-9H2,1-4H3/b11-10-
InChIKeyDIFOOZJCYQKJCE-KHPPLWFESA-N
MW314.78 g/mol
LogP5.35
Rot. Bonds6

About tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate

tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate (PubChem CID 102003736) has the molecular formula C14H22ClF3O2 and a molecular weight of 314.78 g/mol. Its IUPAC name is tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate
PubChem CID102003736
Molecular FormulaC14H22ClF3O2
Molecular Weight314.78 g/mol
Exact Mass314.13
IUPAC Nametert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate
SMILESCCCCCC/C(=C(/Cl)C(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H22ClF3O2/c1-5-6-7-8-9-10(14(16,17)18)11(15)12(19)20-13(2,3)4/h5-9H2,1-4H3/b11-10-
InChIKeyDIFOOZJCYQKJCE-KHPPLWFESA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.78
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,3-dioxooctadecanoate
CID 10499282
tert-butyl octacosanoate
CID 174872722
tert-butyl decanoate;hydrochloride
CID 172828660
tert-butyl decanoate;hydrobromide
CID 172791977
butane;tert-butyl nonanoate
CID 175191905
tert-butyl dodecanoate;hydrate
CID 159574999
2-fluoropropan-2-yl hexadecanoate
CID 175252629
tert-butyl heptanoate;dimethylphosphane
CID 175245603
tert-butyl 6-oxotetradecanoate
CID 134901927
tert-butyl octanoate;oxalic acid
CID 175523196
tert-butyl hydrogen carbonate;octane
CID 174792423
tert-butyl 2-benzylidenedecanoate
CID 150110674

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate?
The IUPAC name of tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate (CID 102003736) is tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate.
What is the SMILES notation for tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate?
The canonical SMILES for tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate is CCCCCC/C(=C(/Cl)C(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate?
The InChIKey is DIFOOZJCYQKJCE-KHPPLWFESA-N. The full InChI is InChI=1S/C14H22ClF3O2/c1-5-6-7-8-9-10(14(16,17)18)11(15)12(19)20-13(2,3)4/h5-9H2,1-4H3/b11-10-.
What are the key properties of tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate?
tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate has a molecular weight of 314.78 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-2-chloro-3-(trifluoromethyl)non-2-enoate is sourced from PubChem (CID 102003736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).