2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

C16H20BrFO2 — CID 106646947

IUPAC2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(c2cccc(Br)c2F)C1
InChIInChI=1S/C16H20BrFO2/c1-9(2)10-6-7-12(16(19)20)13(8-10)11-4-3-5-14(17)15(11)18/h3-5,9-10,12-13H,6-8H2,1-2H3,(H,19,20)
InChIKeyOLMMKFOIQLVPDL-UHFFFAOYSA-N
MW343.24 g/mol
LogP4.83
Rot. Bonds3

About 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid

2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (PubChem CID 106646947) has the molecular formula C16H20BrFO2 and a molecular weight of 343.24 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
PubChem CID106646947
Molecular FormulaC16H20BrFO2
Molecular Weight343.24 g/mol
Exact Mass342.06
IUPAC Name2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
SMILESCC(C)C1CCC(C(=O)O)C(c2cccc(Br)c2F)C1
InChIInChI=1S/C16H20BrFO2/c1-9(2)10-6-7-12(16(19)20)13(8-10)11-4-3-5-14(17)15(11)18/h3-5,9-10,12-13H,6-8H2,1-2H3,(H,19,20)
InChIKeyOLMMKFOIQLVPDL-UHFFFAOYSA-N
XLogP4.83
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.24
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(2-methylphenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81021069
2-(2-fluoro-5-methylphenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020656
4-propan-2-yl-2-(2,4,5-trimethylphenyl)cyclohexane-1-carboxylic acid
CID 81013563
2-(2,5-dimethylphenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81021403
2-(4-bromo-3-chloro-2-fluorophenyl)cyclobutane-1-carboxylic acid
CID 106763779
2-[(3-bromo-4-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81013569
2-(3-methylthiophen-2-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020585
2-(6-methyl-3-pyridinyl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020663
2-[(3-fluorophenyl)methyl]-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020336
2-(1-methylpyrazol-4-yl)-4-propan-2-ylcyclohexane-1-carboxylic acid
CID 81020421
3-bromo-N-(1-cyclopropylethyl)-2-fluorobenzamide
CID 106544366
1-bromo-3-[2-(bromomethyl)cyclopropyl]-2-fluorobenzene
CID 131142311

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid (CID 106646947) is 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is CC(C)C1CCC(C(=O)O)C(c2cccc(Br)c2F)C1.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
The InChIKey is OLMMKFOIQLVPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFO2/c1-9(2)10-6-7-12(16(19)20)13(8-10)11-4-3-5-14(17)15(11)18/h3-5,9-10,12-13H,6-8H2,1-2H3,(H,19,20).
What are the key properties of 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid?
2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid has a molecular weight of 343.24 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)-4-propan-2-ylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 106646947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).