(3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide

C12H10BBrF3O- — CID 87493904

IUPAC(3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide
SMILESF[B-](F)(F)COCc1cc2ccccc2cc1Br
InChIInChI=1S/C12H10BBrF3O/c14-12-6-10-4-2-1-3-9(10)5-11(12)7-18-8-13(15,16)17/h1-6H,7-8H2/q-1
InChIKeyXPNYSYBONFSCHY-UHFFFAOYSA-N
MW317.92 g/mol
LogP4.51
Rot. Bonds4

About (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide

(3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide (PubChem CID 87493904) has the molecular formula C12H10BBrF3O- and a molecular weight of 317.92 g/mol. Its IUPAC name is (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide
PubChem CID87493904
Molecular FormulaC12H10BBrF3O-
Molecular Weight317.92 g/mol
Exact Mass317.00
IUPAC Name(3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide
SMILESF[B-](F)(F)COCc1cc2ccccc2cc1Br
InChIInChI=1S/C12H10BBrF3O/c14-12-6-10-4-2-1-3-9(10)5-11(12)7-18-8-13(15,16)17/h1-6H,7-8H2/q-1
InChIKeyXPNYSYBONFSCHY-UHFFFAOYSA-N
XLogP4.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.92
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide?
The IUPAC name of (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide (CID 87493904) is (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide.
What is the SMILES notation for (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide?
The canonical SMILES for (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide is F[B-](F)(F)COCc1cc2ccccc2cc1Br.
What is the InChIKey of (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide?
The InChIKey is XPNYSYBONFSCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BBrF3O/c14-12-6-10-4-2-1-3-9(10)5-11(12)7-18-8-13(15,16)17/h1-6H,7-8H2/q-1.
What are the key properties of (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide?
(3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide has a molecular weight of 317.92 g/mol, XLogP of 4.51, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromonaphthalen-2-yl)methoxymethyl-trifluoroboranuide is sourced from PubChem (CID 87493904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).