methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate

C11H7ClFNO2 — CID 140654578

IUPACmethyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C#N)ccc(Cl)c1F
InChIInChI=1S/C11H7ClFNO2/c1-16-10(15)5-3-8-7(6-14)2-4-9(12)11(8)13/h2-5H,1H3/b5-3+
InChIKeyBSBZXFQTAHBDLR-HWKANZROSA-N
MW239.63 g/mol
LogP2.54
Rot. Bonds2

About methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate

methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate (PubChem CID 140654578) has the molecular formula C11H7ClFNO2 and a molecular weight of 239.63 g/mol. Its IUPAC name is methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
PubChem CID140654578
Molecular FormulaC11H7ClFNO2
Molecular Weight239.63 g/mol
Exact Mass239.01
IUPAC Namemethyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1c(C#N)ccc(Cl)c1F
InChIInChI=1S/C11H7ClFNO2/c1-16-10(15)5-3-8-7(6-14)2-4-9(12)11(8)13/h2-5H,1H3/b5-3+
InChIKeyBSBZXFQTAHBDLR-HWKANZROSA-N
XLogP2.54
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.63
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
CID 163394556
methyl 3-[3-chloro-2-fluoro-6-(tetrazol-1-yl)phenyl]prop-2-enoate
CID 175513995
methyl 3-(4-chloro-2,6-difluorophenyl)prop-2-enoate
CID 169479857
methyl 3-(2-cyano-4-fluorophenyl)prop-2-enoate
CID 54125963
(E)-3-(6-cyano-2-fluoro-3-formylphenyl)prop-2-enoic acid
CID 171017725
methyl (E)-3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 50905551
methyl 3-(2,3,5,6-tetrafluorophenyl)prop-2-enoate
CID 75578261
4-chloro-2,3-difluorobenzonitrile
CID 67940983
methyl (E)-3-(4-bromo-2,6-dichlorophenyl)prop-2-enoate
CID 86646793
methyl (E)-3-(2-chloro-6-methoxyphenyl)prop-2-enoate
CID 13045462
methyl (E)-3-(2-ethynyl-6-fluorophenyl)prop-2-enoate
CID 155363720
methyl (E)-3-(2,4,6-trifluorophenyl)prop-2-enoate
CID 102052525

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate (CID 140654578) is methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate is COC(=O)/C=C/c1c(C#N)ccc(Cl)c1F.
What is the InChIKey of methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate?
The InChIKey is BSBZXFQTAHBDLR-HWKANZROSA-N. The full InChI is InChI=1S/C11H7ClFNO2/c1-16-10(15)5-3-8-7(6-14)2-4-9(12)11(8)13/h2-5H,1H3/b5-3+.
What are the key properties of methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate?
methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate has a molecular weight of 239.63 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(3-chloro-6-cyano-2-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 140654578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).