CID 145169423

C9H6BF3O2 — CID 145169423

IUPAC—
SMILES[B]c1cc(C(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C9H6BF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
InChIKeyYAMOXCXHIYABSD-UHFFFAOYSA-N
MW213.95 g/mol
LogP1.29
Rot. Bonds1

About CID 145169423

CID 145169423 (PubChem CID 145169423) has the molecular formula C9H6BF3O2 and a molecular weight of 213.95 g/mol.

Molecular Properties

Compound NameCID 145169423
PubChem CID145169423
Molecular FormulaC9H6BF3O2
Molecular Weight213.95 g/mol
Exact Mass214.04
IUPAC Name—
SMILES[B]c1cc(C(=O)OC)ccc1C(F)(F)F
InChIInChI=1S/C9H6BF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3
InChIKeyYAMOXCXHIYABSD-UHFFFAOYSA-N
XLogP1.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.95
LogP ≤ 51.29
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

methyl 3-prop-1-en-2-yl-4-(trifluoromethyl)benzoate
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methyl 4-methoxy-3-(trifluoromethyl)benzoate
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methyl 3-phenyl-4-(trifluoromethyl)benzoate
CID 11044155
methyl 4-fluorosulfanyl-3-(trifluoromethyl)benzoate
CID 143638703
methyl 3-(3-methoxypropoxy)-4-(trifluoromethyl)benzoate
CID 68559841
methyl 3-(2-phenylethynyl)-4-(trifluoromethyl)benzoate
CID 70838890
methyl 3,4-ditert-butylbenzoate
CID 14173309
methyl 4-(2-methylpropoxy)-3-(trifluoromethyl)benzoate
CID 169061075
methyl 3-chloro-4-[2-(trifluoromethyl)phenyl]benzoate
CID 66718347
methyl 3-(hydroxymethyl)-4-(2,2,2-trifluoroethoxy)benzoate
CID 138986364
methyl 4-[2,3-difluoro-4-(trifluoromethyl)anilino]benzoate
CID 155712969
methyl 3,4-dichloro-5-(trifluoromethyl)benzoate
CID 167314119

Frequently Asked Questions

What is the IUPAC name of CID 145169423?
The IUPAC name of CID 145169423 (CID 145169423) is not available.
What is the SMILES notation for CID 145169423?
The canonical SMILES for CID 145169423 is [B]c1cc(C(=O)OC)ccc1C(F)(F)F.
What is the InChIKey of CID 145169423?
The InChIKey is YAMOXCXHIYABSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BF3O2/c1-15-8(14)5-2-3-6(7(10)4-5)9(11,12)13/h2-4H,1H3.
What are the key properties of CID 145169423?
CID 145169423 has a molecular weight of 213.95 g/mol, XLogP of 1.29, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 145169423 is sourced from PubChem (CID 145169423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).