[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide

C12H10BClF3O2- — CID 169131479

IUPAC[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide
SMILESCOCOc1cc([B-](F)(F)F)c2c(Cl)cccc2c1
InChIInChI=1S/C12H10BClF3O2/c1-18-7-19-9-5-8-3-2-4-11(14)12(8)10(6-9)13(15,16)17/h2-6H,7H2,1H3/q-1
InChIKeyYMFAYEKBPYURIQ-UHFFFAOYSA-N
MW289.47 g/mol
LogP3.53
Rot. Bonds4

About [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide

[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide (PubChem CID 169131479) has the molecular formula C12H10BClF3O2- and a molecular weight of 289.47 g/mol. Its IUPAC name is [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide
PubChem CID169131479
Molecular FormulaC12H10BClF3O2-
Molecular Weight289.47 g/mol
Exact Mass289.04
IUPAC Name[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide
SMILESCOCOc1cc([B-](F)(F)F)c2c(Cl)cccc2c1
InChIInChI=1S/C12H10BClF3O2/c1-18-7-19-9-5-8-3-2-4-11(14)12(8)10(6-9)13(15,16)17/h2-6H,7H2,1H3/q-1
InChIKeyYMFAYEKBPYURIQ-UHFFFAOYSA-N
XLogP3.53
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.47
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide?
The IUPAC name of [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide (CID 169131479) is [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide.
What is the SMILES notation for [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide?
The canonical SMILES for [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide is COCOc1cc([B-](F)(F)F)c2c(Cl)cccc2c1.
What is the InChIKey of [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide?
The InChIKey is YMFAYEKBPYURIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BClF3O2/c1-18-7-19-9-5-8-3-2-4-11(14)12(8)10(6-9)13(15,16)17/h2-6H,7H2,1H3/q-1.
What are the key properties of [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide?
[8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide has a molecular weight of 289.47 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [8-chloro-3-(methoxymethoxy)naphthalen-1-yl]-trifluoroboranuide is sourced from PubChem (CID 169131479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).