8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid

C36H25BCl3F6N3O7 — CID 172972254

IUPAC8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid
SMILESC/C=N/O.O=Cc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.O=Cc1cc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H9ClF3NO2.C10H5Cl2NO.C7H6BF3O3.C2H5NO/c18-13-6-3-4-10-8-11(9-23)15(22-16(10)13)12-5-1-2-7-14(12)24-17(19,20)21;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8;9-7(10,11)14-6-4-2-1-3-5(6)8(12)13;1-2-3-4/h1-9H;1-5H;1-4,12-13H;2,4H,1H3/b;;;3-2+
InChIKeyFGOPIQKCACDQLE-NFQZDYBZSA-N
MW842.77 g/mol
LogP9.35
Rot. Bonds6

About 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid

8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 172972254) has the molecular formula C36H25BCl3F6N3O7 and a molecular weight of 842.77 g/mol. Its IUPAC name is 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid
PubChem CID172972254
Molecular FormulaC36H25BCl3F6N3O7
Molecular Weight842.77 g/mol
Exact Mass841.08
IUPAC Name8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid
SMILESC/C=N/O.O=Cc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.O=Cc1cc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C17H9ClF3NO2.C10H5Cl2NO.C7H6BF3O3.C2H5NO/c18-13-6-3-4-10-8-11(9-23)15(22-16(10)13)12-5-1-2-7-14(12)24-17(19,20)21;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8;9-7(10,11)14-6-4-2-1-3-5(6)8(12)13;1-2-3-4/h1-9H;1-5H;1-4,12-13H;2,4H,1H3/b;;;3-2+
InChIKeyFGOPIQKCACDQLE-NFQZDYBZSA-N
XLogP9.35
TPSA151.43 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.77
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid (CID 172972254) is 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid is C/C=N/O.O=Cc1cc2cccc(Cl)c2nc1-c1ccccc1OC(F)(F)F.O=Cc1cc2cccc(Cl)c2nc1Cl.OB(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is FGOPIQKCACDQLE-NFQZDYBZSA-N. The full InChI is InChI=1S/C17H9ClF3NO2.C10H5Cl2NO.C7H6BF3O3.C2H5NO/c18-13-6-3-4-10-8-11(9-23)15(22-16(10)13)12-5-1-2-7-14(12)24-17(19,20)21;11-8-3-1-2-6-4-7(5-14)10(12)13-9(6)8;9-7(10,11)14-6-4-2-1-3-5(6)8(12)13;1-2-3-4/h1-9H;1-5H;1-4,12-13H;2,4H,1H3/b;;;3-2+.
What are the key properties of 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid?
8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 842.77 g/mol, XLogP of 9.35, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-(trifluoromethoxy)phenyl]quinoline-3-carbaldehyde;2,8-dichloroquinoline-3-carbaldehyde;(NE)-N-ethylidenehydroxylamine;[2-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 172972254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).