tris(1,3,4-trifluoronaphthalen-2-yl)borane

C30H12BF9 — CID 59658287

IUPACtris(1,3,4-trifluoronaphthalen-2-yl)borane
SMILESFc1c(B(c2c(F)c(F)c3ccccc3c2F)c2c(F)c(F)c3ccccc3c2F)c(F)c2ccccc2c1F
InChIInChI=1S/C30H12BF9/c32-22-13-7-1-4-10-16(13)25(35)28(38)19(22)31(20-23(33)14-8-2-5-11-17(14)26(36)29(20)39)21-24(34)15-9-3-6-12-18(15)27(37)30(21)40/h1-12H
InChIKeyPVEPSBJVCJTPTM-UHFFFAOYSA-N
MW554.22 g/mol
LogP6.91
Rot. Bonds3

About tris(1,3,4-trifluoronaphthalen-2-yl)borane

tris(1,3,4-trifluoronaphthalen-2-yl)borane (PubChem CID 59658287) has the molecular formula C30H12BF9 and a molecular weight of 554.22 g/mol. Its IUPAC name is tris(1,3,4-trifluoronaphthalen-2-yl)borane.

Molecular Properties

Compound Nametris(1,3,4-trifluoronaphthalen-2-yl)borane
PubChem CID59658287
Molecular FormulaC30H12BF9
Molecular Weight554.22 g/mol
Exact Mass554.09
IUPAC Nametris(1,3,4-trifluoronaphthalen-2-yl)borane
SMILESFc1c(B(c2c(F)c(F)c3ccccc3c2F)c2c(F)c(F)c3ccccc3c2F)c(F)c2ccccc2c1F
InChIInChI=1S/C30H12BF9/c32-22-13-7-1-4-10-16(13)25(35)28(38)19(22)31(20-23(33)14-8-2-5-11-17(14)26(36)29(20)39)21-24(34)15-9-3-6-12-18(15)27(37)30(21)40/h1-12H
InChIKeyPVEPSBJVCJTPTM-UHFFFAOYSA-N
XLogP6.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.22
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tris(1,3,4-trifluoronaphthalen-2-yl)borane?
The IUPAC name of tris(1,3,4-trifluoronaphthalen-2-yl)borane (CID 59658287) is tris(1,3,4-trifluoronaphthalen-2-yl)borane.
What is the SMILES notation for tris(1,3,4-trifluoronaphthalen-2-yl)borane?
The canonical SMILES for tris(1,3,4-trifluoronaphthalen-2-yl)borane is Fc1c(B(c2c(F)c(F)c3ccccc3c2F)c2c(F)c(F)c3ccccc3c2F)c(F)c2ccccc2c1F.
What is the InChIKey of tris(1,3,4-trifluoronaphthalen-2-yl)borane?
The InChIKey is PVEPSBJVCJTPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H12BF9/c32-22-13-7-1-4-10-16(13)25(35)28(38)19(22)31(20-23(33)14-8-2-5-11-17(14)26(36)29(20)39)21-24(34)15-9-3-6-12-18(15)27(37)30(21)40/h1-12H.
What are the key properties of tris(1,3,4-trifluoronaphthalen-2-yl)borane?
tris(1,3,4-trifluoronaphthalen-2-yl)borane has a molecular weight of 554.22 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,3,4-trifluoronaphthalen-2-yl)borane is sourced from PubChem (CID 59658287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).