butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate

C14H13BrFNO2 — CID 75848451

IUPACbutyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H13BrFNO2/c1-2-3-6-19-14(18)11(9-17)7-10-4-5-13(16)12(15)8-10/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBYAHGBCRPNPNBY-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.84
Rot. Bonds5

About butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate

butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate (PubChem CID 75848451) has the molecular formula C14H13BrFNO2 and a molecular weight of 326.17 g/mol. Its IUPAC name is butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Namebutyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
PubChem CID75848451
Molecular FormulaC14H13BrFNO2
Molecular Weight326.17 g/mol
Exact Mass325.01
IUPAC Namebutyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate
SMILESCCCCOC(=O)C(C#N)=Cc1ccc(F)c(Br)c1
InChIInChI=1S/C14H13BrFNO2/c1-2-3-6-19-14(18)11(9-17)7-10-4-5-13(16)12(15)8-10/h4-5,7-8H,2-3,6H2,1H3
InChIKeyBYAHGBCRPNPNBY-UHFFFAOYSA-N
XLogP3.84
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(5-bromothiophen-3-yl)-2-cyanoprop-2-enoate
CID 76860925
propyl (Z)-2-cyano-3-(3-fluoro-4-methylphenyl)prop-2-enoate
CID 177388981
dodecyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 54088952
butyl (E)-2-cyano-3-[4-(diethylamino)phenyl]prop-2-enoate
CID 90475180
decyl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 3511303
dodecyl 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 57280673
butyl 3-[4-(N-[4-(3-butoxy-2-cyano-3-oxoprop-1-enyl)phenyl]anilino)phenyl]-2-cyanoprop-2-enoate
CID 123231117
decyl 2-cyano-3-(3-methoxyphenyl)prop-2-enoate
CID 67264876
propyl (E)-2-cyano-3-(3-fluorophenyl)prop-2-enoate
CID 139577762
2-methoxyethyl (E)-3-(3-butoxy-4-methoxyphenyl)-2-cyanoprop-2-enoate
CID 7948288
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
ethyl (E)-2-cyano-3-(3,4-didecoxyphenyl)prop-2-enoate
CID 170874357

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate?
The IUPAC name of butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate (CID 75848451) is butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate.
What is the SMILES notation for butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate?
The canonical SMILES for butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate is CCCCOC(=O)C(C#N)=Cc1ccc(F)c(Br)c1.
What is the InChIKey of butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate?
The InChIKey is BYAHGBCRPNPNBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFNO2/c1-2-3-6-19-14(18)11(9-17)7-10-4-5-13(16)12(15)8-10/h4-5,7-8H,2-3,6H2,1H3.
What are the key properties of butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate?
butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate has a molecular weight of 326.17 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-bromo-4-fluorophenyl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 75848451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).