CID 174762145

C13H13B2ClF3O4 — CID 174762145

IUPAC—
SMILESFC(F)(F)c1ccccc1.OB(OCl)c1ccccc1.O[B]O
InChIInChI=1S/C7H5F3.C6H6BClO2.BH2O2/c8-7(9,10)6-4-2-1-3-5-6;8-10-7(9)6-4-2-1-3-5-6;2-1-3/h1-5H;1-5,9H;2-3H
InChIKeyXGOYMFRFUHQCNP-UHFFFAOYSA-N
MW347.31 g/mol
LogP1.76
Rot. Bonds2

About CID 174762145

CID 174762145 (PubChem CID 174762145) has the molecular formula C13H13B2ClF3O4 and a molecular weight of 347.31 g/mol.

Molecular Properties

Compound NameCID 174762145
PubChem CID174762145
Molecular FormulaC13H13B2ClF3O4
Molecular Weight347.31 g/mol
Exact Mass347.06
IUPAC Name—
SMILESFC(F)(F)c1ccccc1.OB(OCl)c1ccccc1.O[B]O
InChIInChI=1S/C7H5F3.C6H6BClO2.BH2O2/c8-7(9,10)6-4-2-1-3-5-6;8-10-7(9)6-4-2-1-3-5-6;2-1-3/h1-5H;1-5,9H;2-3H
InChIKeyXGOYMFRFUHQCNP-UHFFFAOYSA-N
XLogP1.76
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 174762145 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

trifluoromethylbenzene;dihydrochloride
CID 171928889
phosphane;trifluoromethylbenzene
CID 175486194
fluorooxy-[4-(trifluoromethyl)phenyl]borinic acid
CID 174717954
ethane;bis(trifluoromethylbenzene)
CID 142912000
chlorobenzene;trifluoromethylbenzene
CID 159341337
diphenyl-[4-(trifluoromethyl)phenyl]methanol
CID 569997
[3-(trifluoromethyl)phenyl]boronic acid
CID 160780099
CID 68547080
CID 68547080
1-[bromo(diphenyl)methyl]-4-(trifluoromethyl)benzene
CID 154308793
1-chloro-4-(trifluoromethyl)benzene;1-methyl-4-phenylbenzene;phenylboronic acid
CID 158474582
phenyl-bis[2,4,6-tris(trifluoromethyl)phenyl]borane
CID 132564251
1-phenyl-1,1-bis[4-(trifluoromethyl)phenyl]propan-2-one
CID 59226926

Frequently Asked Questions

What is the IUPAC name of CID 174762145?
The IUPAC name of CID 174762145 (CID 174762145) is not available.
What is the SMILES notation for CID 174762145?
The canonical SMILES for CID 174762145 is FC(F)(F)c1ccccc1.OB(OCl)c1ccccc1.O[B]O.
What is the InChIKey of CID 174762145?
The InChIKey is XGOYMFRFUHQCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3.C6H6BClO2.BH2O2/c8-7(9,10)6-4-2-1-3-5-6;8-10-7(9)6-4-2-1-3-5-6;2-1-3/h1-5H;1-5,9H;2-3H.
What are the key properties of CID 174762145?
CID 174762145 has a molecular weight of 347.31 g/mol, XLogP of 1.76, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174762145 is sourced from PubChem (CID 174762145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).