tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate

C11H16ClFO2 — CID 177342673

IUPACtert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CC1CC1(F)Cl
InChIInChI=1S/C11H16ClFO2/c1-10(2,3)15-9(14)6-4-5-8-7-11(8,12)13/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyWJJBSTPDLQAEBU-GQCTYLIASA-N
MW234.70 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate

tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate (PubChem CID 177342673) has the molecular formula C11H16ClFO2 and a molecular weight of 234.70 g/mol. Its IUPAC name is tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate
PubChem CID177342673
Molecular FormulaC11H16ClFO2
Molecular Weight234.70 g/mol
Exact Mass234.08
IUPAC Nametert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/CC1CC1(F)Cl
InChIInChI=1S/C11H16ClFO2/c1-10(2,3)15-9(14)6-4-5-8-7-11(8,12)13/h4,6,8H,5,7H2,1-3H3/b6-4+
InChIKeyWJJBSTPDLQAEBU-GQCTYLIASA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.70
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(2,2-difluorocyclopropyl)but-2-enoate
CID 58908616
tert-butyl (E)-4-(2,2-difluorocyclopropyl)but-2-enoate
CID 117758158
tert-butyl (E)-6-(2-chloro-2-fluorocyclopropyl)hex-2-enoate
CID 177918838
tert-butyl (E)-7-chlorohept-2-enoate
CID 15346814
1-Methyl-2,2-dichloro-3-(2-carbethoxyvinyl)cyclopropane
CID 74038669
tert-butyl (E)-3-[(1S,2R)-2-methylcyclopropyl]prop-2-enoate
CID 58605072
tert-butyl (E)-3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 68044183
tert-butyl (E)-4-cyclopropylbut-2-enoate
CID 89096970
tert-butyl 3-[(1S,2S)-2-methylcyclopropyl]prop-2-enoate
CID 91592915
Tert-butyl 4-cyclopropylbut-2-enoate
CID 123552835
tert-butyl (Z)-4-cyclopropylbut-2-enoate
CID 176103036
2-methylbutan-2-yl (Z)-3-chlorooct-2-enoate
CID 10776855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate?
The IUPAC name of tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate (CID 177342673) is tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate is CC(C)(C)OC(=O)/C=C/CC1CC1(F)Cl.
What is the InChIKey of tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate?
The InChIKey is WJJBSTPDLQAEBU-GQCTYLIASA-N. The full InChI is InChI=1S/C11H16ClFO2/c1-10(2,3)15-9(14)6-4-5-8-7-11(8,12)13/h4,6,8H,5,7H2,1-3H3/b6-4+.
What are the key properties of tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate?
tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate has a molecular weight of 234.70 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-(2-chloro-2-fluorocyclopropyl)but-2-enoate is sourced from PubChem (CID 177342673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).