1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid

C12H11BrF2O2 — CID 106264797

IUPAC1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cc2c(F)ccc(Br)c2F)CCC1
InChIInChI=1S/C12H11BrF2O2/c13-8-2-3-9(14)7(10(8)15)6-12(11(16)17)4-1-5-12/h2-3H,1,4-6H2,(H,16,17)
InChIKeySLEUQDFITFCJKY-UHFFFAOYSA-N
MW305.12 g/mol
LogP3.52
Rot. Bonds3

About 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid

1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid (PubChem CID 106264797) has the molecular formula C12H11BrF2O2 and a molecular weight of 305.12 g/mol. Its IUPAC name is 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
PubChem CID106264797
Molecular FormulaC12H11BrF2O2
Molecular Weight305.12 g/mol
Exact Mass303.99
IUPAC Name1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(Cc2c(F)ccc(Br)c2F)CCC1
InChIInChI=1S/C12H11BrF2O2/c13-8-2-3-9(14)7(10(8)15)6-12(11(16)17)4-1-5-12/h2-3H,1,4-6H2,(H,16,17)
InChIKeySLEUQDFITFCJKY-UHFFFAOYSA-N
XLogP3.52
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.12
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methanol
CID 106273685
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 106271392
1-[(2,5-difluorophenyl)methyl]cyclobutane-1-carboxylic acid
CID 65195023
2-(3-bromo-2,6-difluorophenyl)-1-(1-hydroxycycloheptyl)ethanone
CID 106266312
4-amino-1-[(3-bromo-2,6-difluorophenyl)methyl]cyclohexan-1-ol
CID 106265494
1-(1-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 106272523
N-[[1-[(3-bromo-2,6-difluorophenyl)methyl]cyclopropyl]methyl]propan-2-amine
CID 106271623
3-[(3-bromo-2,6-difluorophenyl)methyl]-1,1-dioxothiolan-3-ol
CID 114165872
3-(3-bromo-2,6-difluorophenyl)propanoic acid
CID 83402647
3-(3-bromo-2,6-difluorophenyl)-2-oxopropanoic acid
CID 130874083
2-(3-bromo-2,6-difluorophenyl)-1-(4,4-dimethylcyclohexyl)ethanone
CID 106266107
2-(3-bromo-2,6-difluorophenyl)-1-(1-phenylcyclopropyl)ethanone
CID 106266060

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid (CID 106264797) is 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid is O=C(O)C1(Cc2c(F)ccc(Br)c2F)CCC1.
What is the InChIKey of 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is SLEUQDFITFCJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF2O2/c13-8-2-3-9(14)7(10(8)15)6-12(11(16)17)4-1-5-12/h2-3H,1,4-6H2,(H,16,17).
What are the key properties of 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid?
1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 305.12 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-2,6-difluorophenyl)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 106264797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).