ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate

C16H21BrFNO2 — CID 118279705

IUPACethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C(/CCC(C)C)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFNO2/c1-4-21-16(20)10-13(7-5-11(2)3)19-15-8-6-12(17)9-14(15)18/h6,8-11,19H,4-5,7H2,1-3H3/b13-10-
InChIKeyKKFWRKLCMDDMHK-RAXLEYEMSA-N
MW358.25 g/mol
LogP4.88
Rot. Bonds7

About ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate

ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate (PubChem CID 118279705) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate
PubChem CID118279705
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Nameethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate
SMILESCCOC(=O)/C=C(/CCC(C)C)Nc1ccc(Br)cc1F
InChIInChI=1S/C16H21BrFNO2/c1-4-21-16(20)10-13(7-5-11(2)3)19-15-8-6-12(17)9-14(15)18/h6,8-11,19H,4-5,7H2,1-3H3/b13-10-
InChIKeyKKFWRKLCMDDMHK-RAXLEYEMSA-N
XLogP4.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate (CID 118279705) is ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate is CCOC(=O)/C=C(/CCC(C)C)Nc1ccc(Br)cc1F.
What is the InChIKey of ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
The InChIKey is KKFWRKLCMDDMHK-RAXLEYEMSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-4-21-16(20)10-13(7-5-11(2)3)19-15-8-6-12(17)9-14(15)18/h6,8-11,19H,4-5,7H2,1-3H3/b13-10-.
What are the key properties of ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate has a molecular weight of 358.25 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate is sourced from PubChem (CID 118279705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).