CID 158607462

C29H23BBr3F6N2O3 — CID 158607462

IUPAC—
SMILESC.CCOC(=O)C(F)(F)c1ccc(Br)cn1.Fc1ccccc1Br.O=C(c1ccccc1F)C(F)(F)c1ccc(Br)cn1.[B]
InChIInChI=1S/C13H7BrF3NO.C9H8BrF2NO2.C6H4BrF.CH4.B/c14-8-5-6-11(18-7-8)13(16,17)12(19)9-3-1-2-4-10(9)15;1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7;7-5-3-1-2-4-6(5)8;;/h1-7H;3-5H,2H2,1H3;1-4H;1H4;
InChIKeyBPKBKWHQDSNDNN-UHFFFAOYSA-N
MW812.03 g/mol
LogP9.30
Rot. Bonds6

About CID 158607462

CID 158607462 (PubChem CID 158607462) has the molecular formula C29H23BBr3F6N2O3 and a molecular weight of 812.03 g/mol.

Molecular Properties

Compound NameCID 158607462
PubChem CID158607462
Molecular FormulaC29H23BBr3F6N2O3
Molecular Weight812.03 g/mol
Exact Mass808.93
IUPAC Name—
SMILESC.CCOC(=O)C(F)(F)c1ccc(Br)cn1.Fc1ccccc1Br.O=C(c1ccccc1F)C(F)(F)c1ccc(Br)cn1.[B]
InChIInChI=1S/C13H7BrF3NO.C9H8BrF2NO2.C6H4BrF.CH4.B/c14-8-5-6-11(18-7-8)13(16,17)12(19)9-3-1-2-4-10(9)15;1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7;7-5-3-1-2-4-6(5)8;;/h1-7H;3-5H,2H2,1H3;1-4H;1H4;
InChIKeyBPKBKWHQDSNDNN-UHFFFAOYSA-N
XLogP9.30
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.03
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 3-(2-bromo-5-fluorophenyl)-2,2-difluoro-3-oxopropanoate
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ethyl 3-(2-bromophenyl)-3-hydroxy-2,2-dimethylpropanoate
CID 62397796
ethyl 3-fluoro-2-(2-fluorophenyl)prop-2-enoate
CID 144859412
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
ethyl 2-(4-chloro-2-pyridinyl)-2,2-difluoroacetate
CID 71143679
2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoroethanone;2-(5-bromo-2-pyridinyl)-1-(2,4-difluorophenyl)-2,2-difluoro-1-pyrimidin-5-ylethanol;5-bromopyrimidine
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Frequently Asked Questions

What is the IUPAC name of CID 158607462?
The IUPAC name of CID 158607462 (CID 158607462) is not available.
What is the SMILES notation for CID 158607462?
The canonical SMILES for CID 158607462 is C.CCOC(=O)C(F)(F)c1ccc(Br)cn1.Fc1ccccc1Br.O=C(c1ccccc1F)C(F)(F)c1ccc(Br)cn1.[B].
What is the InChIKey of CID 158607462?
The InChIKey is BPKBKWHQDSNDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO.C9H8BrF2NO2.C6H4BrF.CH4.B/c14-8-5-6-11(18-7-8)13(16,17)12(19)9-3-1-2-4-10(9)15;1-2-15-8(14)9(11,12)7-4-3-6(10)5-13-7;7-5-3-1-2-4-6(5)8;;/h1-7H;3-5H,2H2,1H3;1-4H;1H4;.
What are the key properties of CID 158607462?
CID 158607462 has a molecular weight of 812.03 g/mol, XLogP of 9.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158607462 is sourced from PubChem (CID 158607462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).