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

C16H21BrFNO2 — CID 140752060

IUPACethyl 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
InChIKeyKKFWRKLCMDDMHK-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.88
Rot. Bonds7

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

ethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate (PubChem CID 140752060) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is ethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate
PubChem CID140752060
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Nameethyl 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
InChIKeyKKFWRKLCMDDMHK-UHFFFAOYSA-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 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
The IUPAC name of ethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate (CID 140752060) is ethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
The canonical SMILES for ethyl 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 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
The InChIKey is KKFWRKLCMDDMHK-UHFFFAOYSA-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.
What are the key properties of ethyl 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate?
ethyl 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 3-(4-bromo-2-fluoroanilino)-6-methylhept-2-enoate is sourced from PubChem (CID 140752060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).