6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid

C12H11BrF3NO3 — CID 162342448

IUPAC6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid
SMILESBrc1ccc2c(c1)COC21CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10BrNO.C2HF3O2/c11-8-1-2-9-7(3-8)4-13-10(9)5-12-6-10;3-2(4,5)1(6)7/h1-3,12H,4-6H2;(H,6,7)
InChIKeyRZZGYDLPKIOSAB-UHFFFAOYSA-N
MW354.12 g/mol
LogP2.41
Rot. Bonds

About 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid

6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid (PubChem CID 162342448) has the molecular formula C12H11BrF3NO3 and a molecular weight of 354.12 g/mol. Its IUPAC name is 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid
PubChem CID162342448
Molecular FormulaC12H11BrF3NO3
Molecular Weight354.12 g/mol
Exact Mass352.99
IUPAC Name6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid
SMILESBrc1ccc2c(c1)COC21CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C10H10BrNO.C2HF3O2/c11-8-1-2-9-7(3-8)4-13-10(9)5-12-6-10;3-2(4,5)1(6)7/h1-3,12H,4-6H2;(H,6,7)
InChIKeyRZZGYDLPKIOSAB-UHFFFAOYSA-N
XLogP2.41
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.12
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

6-fluorospiro[1H-2-benzofuran-3,3'-azetidine]
CID 155895187
3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-spiro[3H-2-benzofuran-1,3'-azetidine]-5-ylbut-2-en-1-one
CID 123300171
6-propan-2-ylspiro[1H-2-benzofuran-3,3'-azetidine]
CID 142339893
6-methylspiro[1H-2-benzofuran-3,3'-pyrrolidine]
CID 84662082
6-[2-(3,4,5-trichlorophenyl)-2-(trifluoromethyl)-3H-furan-4-yl]spiro[1H-2-benzofuran-3,3'-azetidine]
CID 90001807
3-(4-bromophenyl)azetidine;2,2,2-trifluoroacetic acid
CID 162316669
2-(6-bromo-2-methyl-4H-1,3-benzodioxin-2-yl)acetic acid
CID 115062931
6-bromospiro[1H-2-benzofuran-3,2'-oxane]-3',4',5'-triol
CID 140930574
1-(6-acetylspiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-(6-bromospiro[1H-2-benzofuran-3,3'-azetidine]-1'-yl)-3,3,3-trifluoropropan-1-one;1-ethenoxybutane;hydrochloride
CID 162217135
5-bromo-1-[bromo(difluoro)methyl]-2,3-dihydroinden-1-ol
CID 107140447
3-phenylazetidin-3-ol;2,2,2-trifluoroacetic acid
CID 66988147
3-[(4-bromophenyl)methylidene]azetidine;2,2,2-trifluoroacetic acid
CID 129137215

Frequently Asked Questions

What is the IUPAC name of 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid (CID 162342448) is 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid is Brc1ccc2c(c1)COC21CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid?
The InChIKey is RZZGYDLPKIOSAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO.C2HF3O2/c11-8-1-2-9-7(3-8)4-13-10(9)5-12-6-10;3-2(4,5)1(6)7/h1-3,12H,4-6H2;(H,6,7).
What are the key properties of 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid?
6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid has a molecular weight of 354.12 g/mol, XLogP of 2.41, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromospiro[1H-2-benzofuran-3,3'-azetidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162342448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).