4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

C14H16BrFO4 — CID 106497752

IUPAC4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(COc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H16BrFO4/c15-11-2-1-10(16)7-12(11)20-8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18)
InChIKeyLJPJTJCPJNWYMC-UHFFFAOYSA-N
MW347.18 g/mol
LogP2.97
Rot. Bonds4

About 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid

4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (PubChem CID 106497752) has the molecular formula C14H16BrFO4 and a molecular weight of 347.18 g/mol. Its IUPAC name is 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
PubChem CID106497752
Molecular FormulaC14H16BrFO4
Molecular Weight347.18 g/mol
Exact Mass346.02
IUPAC Name4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(O)(COc2cc(F)ccc2Br)CC1
InChIInChI=1S/C14H16BrFO4/c15-11-2-1-10(16)7-12(11)20-8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18)
InChIKeyLJPJTJCPJNWYMC-UHFFFAOYSA-N
XLogP2.97
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.18
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-bromo-4-chlorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497181
2-(2-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113267861
2-(2-bromo-5-fluorophenoxy)-N-cyclopentylacetamide
CID 81495219
4-[(2,4-difluorophenyl)sulfinylmethyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499930
4-[(3-chloro-2-cyanophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497759
4-hydroxy-4-[(4-iodophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497411
2-[2-[(2-bromo-5-fluorophenoxy)methyl]phenyl]acetic acid
CID 115460810
4-hydroxy-4-[(3-methoxyphenoxy)methyl]cyclohexane-1-carboxylic acid
CID 106497082
4-[(3-bromo-4-fluoroanilino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499815
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596
4-[(4-formylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497494
4-[(4-acetylphenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106497097

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid (CID 106497752) is 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is O=C(O)C1CCC(O)(COc2cc(F)ccc2Br)CC1.
What is the InChIKey of 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
The InChIKey is LJPJTJCPJNWYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFO4/c15-11-2-1-10(16)7-12(11)20-8-14(19)5-3-9(4-6-14)13(17)18/h1-2,7,9,19H,3-6,8H2,(H,17,18).
What are the key properties of 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid?
4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid has a molecular weight of 347.18 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-fluorophenoxy)methyl]-4-hydroxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 106497752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).