(3-cyanophenyl)methyl-trifluoroboranuide

C8H6BF3N- — CID 71758057

IUPAC(3-cyanophenyl)methyl-trifluoroboranuide
SMILESN#Cc1cccc(C[B-](F)(F)F)c1
InChIInChI=1S/C8H6BF3N/c10-9(11,12)5-7-2-1-3-8(4-7)6-13/h1-4H,5H2/q-1
InChIKeyWRBNQUJEJXXVOW-UHFFFAOYSA-N
MW183.95 g/mol
LogP2.49
Rot. Bonds2

About (3-cyanophenyl)methyl-trifluoroboranuide

(3-cyanophenyl)methyl-trifluoroboranuide (PubChem CID 71758057) has the molecular formula C8H6BF3N- and a molecular weight of 183.95 g/mol. Its IUPAC name is (3-cyanophenyl)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(3-cyanophenyl)methyl-trifluoroboranuide
PubChem CID71758057
Molecular FormulaC8H6BF3N-
Molecular Weight183.95 g/mol
Exact Mass184.06
IUPAC Name(3-cyanophenyl)methyl-trifluoroboranuide
SMILESN#Cc1cccc(C[B-](F)(F)F)c1
InChIInChI=1S/C8H6BF3N/c10-9(11,12)5-7-2-1-3-8(4-7)6-13/h1-4H,5H2/q-1
InChIKeyWRBNQUJEJXXVOW-UHFFFAOYSA-N
XLogP2.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.95
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(phosphanylmethyl)benzonitrile
CID 143041927
3-[amino(dideuterio)methyl]benzonitrile
CID 175940436
zinc 3-(bromomethyl)benzonitrile
CID 18999076
3-propylbenzonitrile
CID 18415311
3-(2-hydroxyethyl)benzonitrile
CID 14926727
3-(2-fluoropropyl)benzonitrile
CID 117276196
3-(2-methylpropyl)benzonitrile
CID 19024755
3-(disulfanylmethyl)benzonitrile
CID 129166878
3-[(2-aminoethylamino)methyl]benzonitrile
CID 60887559
3-[(dibenzylamino)methyl]benzonitrile
CID 39161516
3-but-3-ynylbenzonitrile
CID 54192305
3-[(2R)-2-aminopropyl]benzonitrile
CID 130739273

Frequently Asked Questions

What is the IUPAC name of (3-cyanophenyl)methyl-trifluoroboranuide?
The IUPAC name of (3-cyanophenyl)methyl-trifluoroboranuide (CID 71758057) is (3-cyanophenyl)methyl-trifluoroboranuide.
What is the SMILES notation for (3-cyanophenyl)methyl-trifluoroboranuide?
The canonical SMILES for (3-cyanophenyl)methyl-trifluoroboranuide is N#Cc1cccc(C[B-](F)(F)F)c1.
What is the InChIKey of (3-cyanophenyl)methyl-trifluoroboranuide?
The InChIKey is WRBNQUJEJXXVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF3N/c10-9(11,12)5-7-2-1-3-8(4-7)6-13/h1-4H,5H2/q-1.
What are the key properties of (3-cyanophenyl)methyl-trifluoroboranuide?
(3-cyanophenyl)methyl-trifluoroboranuide has a molecular weight of 183.95 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanophenyl)methyl-trifluoroboranuide is sourced from PubChem (CID 71758057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).