4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]

C12H12F3NO — CID 58685234

IUPAC4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1cc2c(c(F)c1F)C1(CCNCC1)OC2
InChIInChI=1S/C12H12F3NO/c13-8-5-7-6-17-12(1-3-16-4-2-12)9(7)11(15)10(8)14/h5,16H,1-4,6H2
InChIKeyHDHUYHUPJHNYQU-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.21
Rot. Bonds

About 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]

4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine] (PubChem CID 58685234) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine].

Molecular Properties

Compound Name4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]
PubChem CID58685234
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]
SMILESFc1cc2c(c(F)c1F)C1(CCNCC1)OC2
InChIInChI=1S/C12H12F3NO/c13-8-5-7-6-17-12(1-3-16-4-2-12)9(7)11(15)10(8)14/h5,16H,1-4,6H2
InChIKeyHDHUYHUPJHNYQU-UHFFFAOYSA-N
XLogP2.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3H-spiro[2-benzofuran-1,4'-piperidine]
CID 10442498
1''-(3-cyclohexyloxypropyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10019485
1''-(2-phenylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10041768
1''-(cyclohexylbutyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10245905
1''-(2-phenylhexyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10315820
1''-(2-phenylpentyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10359602
1''-(2-phenylpropyl)-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10380513
1'-(cyclohexylmethyl)-1-(3-fluoropropyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 45483149
1'-(cyclohexylmethyl)-1-(2-fluoroethyl)spiro[1H-2-benzofuran-3,4'-piperidine]
CID 53316463
HP 505
CID 191510
1'-propyl-3H-spiro[2-benzofuran-1,4'-piperidine]
CID 10014138
1''-isopropyl-3H-spiro[2-benzofuran-1,4''-piperidine]
CID 10014139

Frequently Asked Questions

What is the IUPAC name of 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]?
The IUPAC name of 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine] (CID 58685234) is 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine].
What is the SMILES notation for 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]?
The canonical SMILES for 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine] is Fc1cc2c(c(F)c1F)C1(CCNCC1)OC2.
What is the InChIKey of 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]?
The InChIKey is HDHUYHUPJHNYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c13-8-5-7-6-17-12(1-3-16-4-2-12)9(7)11(15)10(8)14/h5,16H,1-4,6H2.
What are the key properties of 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine]?
4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine] has a molecular weight of 243.23 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6-trifluorospiro[1H-2-benzofuran-3,4'-piperidine] is sourced from PubChem (CID 58685234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).