CID 170612051

C15H9BF5NO2 — CID 170612051

IUPAC—
SMILES[B]c1cc(F)ccc1Nc1cc(C(F)(F)F)c(F)cc1C(=O)OC
InChIInChI=1S/C15H9BF5NO2/c1-24-14(23)8-5-11(18)9(15(19,20)21)6-13(8)22-12-3-2-7(17)4-10(12)16/h2-6,22H,1H3
InChIKeyQSSGFTJDLJBGJH-UHFFFAOYSA-N
MW341.04 g/mol
LogP3.31
Rot. Bonds3

About CID 170612051

CID 170612051 (PubChem CID 170612051) has the molecular formula C15H9BF5NO2 and a molecular weight of 341.04 g/mol.

Molecular Properties

Compound NameCID 170612051
PubChem CID170612051
Molecular FormulaC15H9BF5NO2
Molecular Weight341.04 g/mol
Exact Mass341.06
IUPAC Name—
SMILES[B]c1cc(F)ccc1Nc1cc(C(F)(F)F)c(F)cc1C(=O)OC
InChIInChI=1S/C15H9BF5NO2/c1-24-14(23)8-5-11(18)9(15(19,20)21)6-13(8)22-12-3-2-7(17)4-10(12)16/h2-6,22H,1H3
InChIKeyQSSGFTJDLJBGJH-UHFFFAOYSA-N
XLogP3.31
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.04
LogP ≤ 53.31
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

methyl 2-bromo-5-fluoro-4-(trifluoromethyl)benzoate
CID 131310738
dimethyl 2,5-bis(4-fluoroanilino)benzene-1,4-dicarboxylate
CID 21058668
methyl 2-[2-(2-aminoethyl)-4-fluoroanilino]-5-(trifluoromethyl)benzoate;hydrochloride
CID 170438032
methyl 2-acetamido-5-fluorobenzoate
CID 60786102
methyl 5-amino-2-(4-fluoro-2-methylanilino)benzoate
CID 61306561
methyl 5-amino-2-(2,3,4-trifluoroanilino)benzoate
CID 61307392
methyl 4,5-difluoro-2-[2-(trifluoromethyl)phenyl]benzoate
CID 118846081
CID 145169423
CID 145169423
methyl 4-fluoro-5-hydroxy-2-(trifluoromethyl)benzoate
CID 131318354
methyl 5-chloro-2-(4-fluoro-2-nitroanilino)benzoate
CID 151968543
methyl 2-(cyclopropylamino)-5-fluorobenzoate
CID 103439096
methyl 5-fluoro-2-(propanoylamino)benzoate
CID 60787953

Frequently Asked Questions

What is the IUPAC name of CID 170612051?
The IUPAC name of CID 170612051 (CID 170612051) is not available.
What is the SMILES notation for CID 170612051?
The canonical SMILES for CID 170612051 is [B]c1cc(F)ccc1Nc1cc(C(F)(F)F)c(F)cc1C(=O)OC.
What is the InChIKey of CID 170612051?
The InChIKey is QSSGFTJDLJBGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BF5NO2/c1-24-14(23)8-5-11(18)9(15(19,20)21)6-13(8)22-12-3-2-7(17)4-10(12)16/h2-6,22H,1H3.
What are the key properties of CID 170612051?
CID 170612051 has a molecular weight of 341.04 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170612051 is sourced from PubChem (CID 170612051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).