butyl (E)-3-chloro-2-fluoroprop-2-enoate

C7H10ClFO2 — CID 11116662

IUPACbutyl (E)-3-chloro-2-fluoroprop-2-enoate
SMILESCCCCOC(=O)/C(F)=C\Cl
InChIInChI=1S/C7H10ClFO2/c1-2-3-4-11-7(10)6(9)5-8/h5H,2-4H2,1H3/b6-5+
InChIKeySSBUPNRGFGCVGT-AATRIKPKSA-N
MW180.61 g/mol
LogP2.38
Rot. Bonds4

About butyl (E)-3-chloro-2-fluoroprop-2-enoate

butyl (E)-3-chloro-2-fluoroprop-2-enoate (PubChem CID 11116662) has the molecular formula C7H10ClFO2 and a molecular weight of 180.61 g/mol. Its IUPAC name is butyl (E)-3-chloro-2-fluoroprop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-chloro-2-fluoroprop-2-enoate
PubChem CID11116662
Molecular FormulaC7H10ClFO2
Molecular Weight180.61 g/mol
Exact Mass180.04
IUPAC Namebutyl (E)-3-chloro-2-fluoroprop-2-enoate
SMILESCCCCOC(=O)/C(F)=C\Cl
InChIInChI=1S/C7H10ClFO2/c1-2-3-4-11-7(10)6(9)5-8/h5H,2-4H2,1H3/b6-5+
InChIKeySSBUPNRGFGCVGT-AATRIKPKSA-N
XLogP2.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.61
LogP ≤ 52.38
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

ethyl (2Z)-3-chloroprop-2-enoate
CID 643841
2-Propenoic acid, butyl ester, polymer with chloroethene
CID 168409
Ethyl 3-chloroprop-2-enoate
CID 54155128
methyl (Z)-3-chloro-2-fluoroprop-2-enoate
CID 12587004
Butyl 2-fluoroprop-2-enoate
CID 10931569
Chloroethene;ethyl prop-2-enoate
CID 20266290
Ethyl (2E)-3-chloro-2-propenoate
CID 639789
Butyl 2-chloroacrylate
CID 83409
beta-Chloroethyl alpha-fluoroacrylate
CID 55298117
2-Chloropropyl acrylate
CID 19028358
Chloroethene;ethene;ethyl prop-2-enoate
CID 86733401
Butyl 3,3-dichloro-2-fluoroprop-2-enoate
CID 10976831

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-chloro-2-fluoroprop-2-enoate?
The IUPAC name of butyl (E)-3-chloro-2-fluoroprop-2-enoate (CID 11116662) is butyl (E)-3-chloro-2-fluoroprop-2-enoate.
What is the SMILES notation for butyl (E)-3-chloro-2-fluoroprop-2-enoate?
The canonical SMILES for butyl (E)-3-chloro-2-fluoroprop-2-enoate is CCCCOC(=O)/C(F)=C\Cl.
What is the InChIKey of butyl (E)-3-chloro-2-fluoroprop-2-enoate?
The InChIKey is SSBUPNRGFGCVGT-AATRIKPKSA-N. The full InChI is InChI=1S/C7H10ClFO2/c1-2-3-4-11-7(10)6(9)5-8/h5H,2-4H2,1H3/b6-5+.
What are the key properties of butyl (E)-3-chloro-2-fluoroprop-2-enoate?
butyl (E)-3-chloro-2-fluoroprop-2-enoate has a molecular weight of 180.61 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-chloro-2-fluoroprop-2-enoate is sourced from PubChem (CID 11116662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).