CID 140844480

C8H7BF3O3 — CID 140844480

IUPAC—
SMILESCOc1ccc(O[B]O)cc1C(F)(F)F
InChIInChI=1S/C8H7BF3O3/c1-14-7-3-2-5(15-9-13)4-6(7)8(10,11)12/h2-4,13H,1H3
InChIKeyMCCCNLUATUCRHS-UHFFFAOYSA-N
MW218.95 g/mol
LogP1.62
Rot. Bonds3

About CID 140844480

CID 140844480 (PubChem CID 140844480) has the molecular formula C8H7BF3O3 and a molecular weight of 218.95 g/mol.

Molecular Properties

Compound NameCID 140844480
PubChem CID140844480
Molecular FormulaC8H7BF3O3
Molecular Weight218.95 g/mol
Exact Mass219.04
IUPAC Name—
SMILESCOc1ccc(O[B]O)cc1C(F)(F)F
InChIInChI=1S/C8H7BF3O3/c1-14-7-3-2-5(15-9-13)4-6(7)8(10,11)12/h2-4,13H,1H3
InChIKeyMCCCNLUATUCRHS-UHFFFAOYSA-N
XLogP1.62
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.95
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-1-methoxy-2-(trifluoromethyl)benzene
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(1R)-1-[4-methoxy-3-(trifluoromethyl)phenyl]ethanamine
CID 131503753
5-[4-methoxy-3-(trifluoromethyl)phenyl]-2-methylphenol
CID 53219174
3-methoxy-6-(trifluoromethyl)benzene-1,2-diol
CID 84675773
N-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 117315144
4-methoxy-3-(trifluoromethyl)benzenecarbothioyl chloride
CID 87540126
methyl 4-methoxy-3-(trifluoromethyl)benzoate
CID 19360538
3-bromo-1-[4-methoxy-3-(trifluoromethyl)phenyl]propane-1,2-diol
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4-(disulfanyl)-1-methoxy-2-(trifluoromethyl)benzene
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Frequently Asked Questions

What is the IUPAC name of CID 140844480?
The IUPAC name of CID 140844480 (CID 140844480) is not available.
What is the SMILES notation for CID 140844480?
The canonical SMILES for CID 140844480 is COc1ccc(O[B]O)cc1C(F)(F)F.
What is the InChIKey of CID 140844480?
The InChIKey is MCCCNLUATUCRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF3O3/c1-14-7-3-2-5(15-9-13)4-6(7)8(10,11)12/h2-4,13H,1H3.
What are the key properties of CID 140844480?
CID 140844480 has a molecular weight of 218.95 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 140844480 is sourced from PubChem (CID 140844480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).