CID 163991906

C6H5BF3N3 — CID 163991906

IUPAC—
SMILES[B]c1c(C(F)(F)F)nn(C)c1N=C
InChIInChI=1S/C6H5BF3N3/c1-11-5-3(7)4(6(8,9)10)12-13(5)2/h1H2,2H3
InChIKeyUHBZRIUBVVYMAM-UHFFFAOYSA-N
MW186.93 g/mol
LogP0.56
Rot. Bonds1

About CID 163991906

CID 163991906 (PubChem CID 163991906) has the molecular formula C6H5BF3N3 and a molecular weight of 186.93 g/mol.

Molecular Properties

Compound NameCID 163991906
PubChem CID163991906
Molecular FormulaC6H5BF3N3
Molecular Weight186.93 g/mol
Exact Mass187.05
IUPAC Name—
SMILES[B]c1c(C(F)(F)F)nn(C)c1N=C
InChIInChI=1S/C6H5BF3N3/c1-11-5-3(7)4(6(8,9)10)12-13(5)2/h1H2,2H3
InChIKeyUHBZRIUBVVYMAM-UHFFFAOYSA-N
XLogP0.56
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.93
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1,4-dimethyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 33783361
3-(difluoromethyl)-4-fluoro-1-methyl-1H-pyrazol-5-amine
CID 149745032
4-Bromo-2-methyl-5-trifluoromethyl-2H-pyrazol-3-ylamine
CID 56604764
5-Isothiocyanato-1-methyl-3-trifluoromethyl-1H-pyrazole
CID 56604766
4-Chloro-2-methyl-5-(trifluoromethyl)pyrazol-3-amine
CID 83908287
4-Fluoro-1,3-dimethyl-1H-pyrazol-5-amine
CID 86126002
4-Iodo-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 97182143
[2,5-Dimethyl-4-(trifluoromethyl)pyrazol-3-yl]diazene
CID 123741441
N'-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]methanediimine
CID 146284315
4-fluoro-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-amine
CID 151288474
4-bromo-N-iodo-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
CID 163420683
4-iodo-1-methyl-5-(trifluoromethyl)-1H-pyrazol-3-amine
CID 60136802

Frequently Asked Questions

What is the IUPAC name of CID 163991906?
The IUPAC name of CID 163991906 (CID 163991906) is not available.
What is the SMILES notation for CID 163991906?
The canonical SMILES for CID 163991906 is [B]c1c(C(F)(F)F)nn(C)c1N=C.
What is the InChIKey of CID 163991906?
The InChIKey is UHBZRIUBVVYMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BF3N3/c1-11-5-3(7)4(6(8,9)10)12-13(5)2/h1H2,2H3.
What are the key properties of CID 163991906?
CID 163991906 has a molecular weight of 186.93 g/mol, XLogP of 0.56, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163991906 is sourced from PubChem (CID 163991906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).