CID 145487339

C11H7B4F3O2 — CID 145487339

IUPAC—
SMILES[B]C([B])(C(=O)OC)C([B])([B])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7B4F3O2/c1-20-8(19)10(14,15)9(12,13)6-3-2-4-7(5-6)11(16,17)18/h2-5H,1H3
InChIKeyIKWGSQFZIDSMEX-UHFFFAOYSA-N
MW271.42 g/mol
LogP0.82
Rot. Bonds3

About CID 145487339

CID 145487339 (PubChem CID 145487339) has the molecular formula C11H7B4F3O2 and a molecular weight of 271.42 g/mol.

Molecular Properties

Compound NameCID 145487339
PubChem CID145487339
Molecular FormulaC11H7B4F3O2
Molecular Weight271.42 g/mol
Exact Mass272.08
IUPAC Name—
SMILES[B]C([B])(C(=O)OC)C([B])([B])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C11H7B4F3O2/c1-20-8(19)10(14,15)9(12,13)6-3-2-4-7(5-6)11(16,17)18/h2-5H,1H3
InChIKeyIKWGSQFZIDSMEX-UHFFFAOYSA-N
XLogP0.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.42
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methylcyclopropane;methyl 2,2-difluoro-2-[3-(trifluoromethyl)phenyl]acetate
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methyl 2-(2-methylpropylamino)-2-[3-(trifluoromethyl)phenyl]propanoate
CID 61002525
methyl 2,2-dibromo-2-phenylacetate
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methyl 2-methyl-2-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 67054765
methyl 2-amino-3-methyl-3-[3-(trifluoromethyl)phenyl]butanoate
CID 115050962
methyl 2-fluoro-2,2-diphenylacetate
CID 13222568
methyl 3,3,3-trifluoro-2-hydroxy-2-phenylpropanoate
CID 3841925
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
methyl 2,2-dimethyl-3-[3-(trifluoromethyl)phenyl]sulfanylpropanoate
CID 79629435
[3-(trifluoromethyl)phenyl] N-(3-methylphenyl)carbamate
CID 4246326
methyl 2-bromo-2-(3-methylphenyl)propanoate
CID 146186295
methyl 3-[3-(trifluoromethyl)anilino]propanoate
CID 43365338

Frequently Asked Questions

What is the IUPAC name of CID 145487339?
The IUPAC name of CID 145487339 (CID 145487339) is not available.
What is the SMILES notation for CID 145487339?
The canonical SMILES for CID 145487339 is [B]C([B])(C(=O)OC)C([B])([B])c1cccc(C(F)(F)F)c1.
What is the InChIKey of CID 145487339?
The InChIKey is IKWGSQFZIDSMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7B4F3O2/c1-20-8(19)10(14,15)9(12,13)6-3-2-4-7(5-6)11(16,17)18/h2-5H,1H3.
What are the key properties of CID 145487339?
CID 145487339 has a molecular weight of 271.42 g/mol, XLogP of 0.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145487339 is sourced from PubChem (CID 145487339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).