(N,2-dimethylanilino)methyl-trifluoroboranuide

C9H12BF3N- — CID 63704115

IUPAC(N,2-dimethylanilino)methyl-trifluoroboranuide
SMILESCc1ccccc1N(C)C[B-](F)(F)F
InChIInChI=1S/C9H12BF3N/c1-8-5-3-4-6-9(8)14(2)7-10(11,12)13/h3-6H,7H2,1-2H3/q-1
InChIKeyFLXKGJYUXNYTFQ-UHFFFAOYSA-N
MW202.01 g/mol
LogP2.82
Rot. Bonds3

About (N,2-dimethylanilino)methyl-trifluoroboranuide

(N,2-dimethylanilino)methyl-trifluoroboranuide (PubChem CID 63704115) has the molecular formula C9H12BF3N- and a molecular weight of 202.01 g/mol. Its IUPAC name is (N,2-dimethylanilino)methyl-trifluoroboranuide.

Molecular Properties

Compound Name(N,2-dimethylanilino)methyl-trifluoroboranuide
PubChem CID63704115
Molecular FormulaC9H12BF3N-
Molecular Weight202.01 g/mol
Exact Mass202.10
IUPAC Name(N,2-dimethylanilino)methyl-trifluoroboranuide
SMILESCc1ccccc1N(C)C[B-](F)(F)F
InChIInChI=1S/C9H12BF3N/c1-8-5-3-4-6-9(8)14(2)7-10(11,12)13/h3-6H,7H2,1-2H3/q-1
InChIKeyFLXKGJYUXNYTFQ-UHFFFAOYSA-N
XLogP2.82
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.01
LogP ≤ 52.82
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 (N,2-dimethylanilino)methyl-trifluoroboranuide?
The IUPAC name of (N,2-dimethylanilino)methyl-trifluoroboranuide (CID 63704115) is (N,2-dimethylanilino)methyl-trifluoroboranuide.
What is the SMILES notation for (N,2-dimethylanilino)methyl-trifluoroboranuide?
The canonical SMILES for (N,2-dimethylanilino)methyl-trifluoroboranuide is Cc1ccccc1N(C)C[B-](F)(F)F.
What is the InChIKey of (N,2-dimethylanilino)methyl-trifluoroboranuide?
The InChIKey is FLXKGJYUXNYTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BF3N/c1-8-5-3-4-6-9(8)14(2)7-10(11,12)13/h3-6H,7H2,1-2H3/q-1.
What are the key properties of (N,2-dimethylanilino)methyl-trifluoroboranuide?
(N,2-dimethylanilino)methyl-trifluoroboranuide has a molecular weight of 202.01 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (N,2-dimethylanilino)methyl-trifluoroboranuide is sourced from PubChem (CID 63704115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).