CID 174020290

C6H2BF4N — CID 174020290

IUPAC—
SMILES[B]c1c(N)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF4N/c7-1-2(8)3(9)4(10)5(11)6(1)12/h12H2
InChIKeyYXVBALQZCNFEOV-UHFFFAOYSA-N
MW174.89 g/mol
LogP0.62
Rot. Bonds

About CID 174020290

CID 174020290 (PubChem CID 174020290) has the molecular formula C6H2BF4N and a molecular weight of 174.89 g/mol.

Molecular Properties

Compound NameCID 174020290
PubChem CID174020290
Molecular FormulaC6H2BF4N
Molecular Weight174.89 g/mol
Exact Mass175.02
IUPAC Name—
SMILES[B]c1c(N)c(F)c(F)c(F)c1F
InChIInChI=1S/C6H2BF4N/c7-1-2(8)3(9)4(10)5(11)6(1)12/h12H2
InChIKeyYXVBALQZCNFEOV-UHFFFAOYSA-N
XLogP0.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.89
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 174020290?
The IUPAC name of CID 174020290 (CID 174020290) is not available.
What is the SMILES notation for CID 174020290?
The canonical SMILES for CID 174020290 is [B]c1c(N)c(F)c(F)c(F)c1F.
What is the InChIKey of CID 174020290?
The InChIKey is YXVBALQZCNFEOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2BF4N/c7-1-2(8)3(9)4(10)5(11)6(1)12/h12H2.
What are the key properties of CID 174020290?
CID 174020290 has a molecular weight of 174.89 g/mol, XLogP of 0.62, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174020290 is sourced from PubChem (CID 174020290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).