(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate

C12H10BrF3O2 — CID 89161297

IUPAC(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
SMILESO=C(OC1CC(Br)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10BrF3O2/c13-9-5-10(6-9)18-11(17)7-1-3-8(4-2-7)12(14,15)16/h1-4,9-10H,5-6H2
InChIKeyXFXBHQHFQHLDRD-UHFFFAOYSA-N
MW323.11 g/mol
LogP3.79
Rot. Bonds2

About (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate

(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate (PubChem CID 89161297) has the molecular formula C12H10BrF3O2 and a molecular weight of 323.11 g/mol. Its IUPAC name is (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
PubChem CID89161297
Molecular FormulaC12H10BrF3O2
Molecular Weight323.11 g/mol
Exact Mass321.98
IUPAC Name(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate
SMILESO=C(OC1CC(Br)C1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H10BrF3O2/c13-9-5-10(6-9)18-11(17)7-1-3-8(4-2-7)12(14,15)16/h1-4,9-10H,5-6H2
InChIKeyXFXBHQHFQHLDRD-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.11
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(4-acetyloxycyclohexyl) 4-(trifluoromethyl)benzoate
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CID 170939255
(6-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl) 4-(trifluoromethyl)benzoate
CID 45358851
amino 4-(trifluoromethyl)benzoate
CID 23201930
[4-[(E)-2-cyano-2-fluoroethenyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 19613099
[(2E,6R)-2-(2-methoxy-2-oxoethylidene)-3-oxo-1,4-diazepan-6-yl] 4-(trifluoromethyl)benzoate
CID 51402941
[4-[1-(3-methylbutyl)silinan-4-yl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 123910235
[4-[(Z)-4-cyano-4-fluorobut-3-enyl]cyclohexyl] 4-(trifluoromethyl)benzoate
CID 67590934
[4-(4-cyano-4-fluorobut-3-enyl)cyclohexyl] 4-(trifluoromethyl)benzoate
CID 54103105
[(4S,6S,7R)-5,6,7-tris[[4-(trifluoromethyl)benzoyl]oxy]spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-4-yl] 4-(trifluoromethyl)benzoate
CID 145437277
cyclopropyl 4-fluorobenzoate
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Frequently Asked Questions

What is the IUPAC name of (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate?
The IUPAC name of (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate (CID 89161297) is (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate.
What is the SMILES notation for (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate?
The canonical SMILES for (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate is O=C(OC1CC(Br)C1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate?
The InChIKey is XFXBHQHFQHLDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrF3O2/c13-9-5-10(6-9)18-11(17)7-1-3-8(4-2-7)12(14,15)16/h1-4,9-10H,5-6H2.
What are the key properties of (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate?
(3-bromocyclobutyl) 4-(trifluoromethyl)benzoate has a molecular weight of 323.11 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromocyclobutyl) 4-(trifluoromethyl)benzoate is sourced from PubChem (CID 89161297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).