4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid

C14H15BrF2O3 — CID 106262887

IUPAC4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H15BrF2O3/c15-11-5-6-12(16)10(13(11)17)7-20-9-3-1-8(2-4-9)14(18)19/h5-6,8-9H,1-4,7H2,(H,18,19)
InChIKeyILZMYSUQRMEDAO-UHFFFAOYSA-N
MW349.17 g/mol
LogP3.89
Rot. Bonds4

About 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid

4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid (PubChem CID 106262887) has the molecular formula C14H15BrF2O3 and a molecular weight of 349.17 g/mol. Its IUPAC name is 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid
PubChem CID106262887
Molecular FormulaC14H15BrF2O3
Molecular Weight349.17 g/mol
Exact Mass348.02
IUPAC Name4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(OCc2c(F)ccc(Br)c2F)CC1
InChIInChI=1S/C14H15BrF2O3/c15-11-5-6-12(16)10(13(11)17)7-20-9-3-1-8(2-4-9)14(18)19/h5-6,8-9H,1-4,7H2,(H,18,19)
InChIKeyILZMYSUQRMEDAO-UHFFFAOYSA-N
XLogP3.89
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.17
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-3-(cyclobutyloxymethyl)-2,4-difluorobenzene
CID 106269971
1-bromo-3-(cyclopentyloxymethyl)-2,4-difluorobenzene
CID 106269710
1-bromo-2,4-difluoro-3-[(4-methylcyclohexyl)oxymethyl]benzene
CID 106269828
2-(3-bromo-2,6-difluorophenyl)-1-cyclopropylethanone
CID 106265982
2-[(3-bromo-2,6-difluorophenyl)methoxy]cycloheptan-1-amine
CID 106264576
2-(3-bromo-2,6-difluorophenyl)-1-cyclobutylethanone
CID 106266083
4-[(3-bromo-4-methoxyphenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451056
2-(3-bromo-2,6-difluorophenyl)-1-(3-methylcyclopentyl)ethanone
CID 106266115
1-(3-aminocyclopentyl)-2-(3-bromo-2,6-difluorophenyl)ethanone
CID 114166852
4-[(4-bromo-2-chlorophenyl)methoxy]cyclohexane-1-carboxylic acid
CID 114451377
4-[(2,3,6-trifluorophenyl)methoxy]piperidine
CID 68519539
O-[(3-bromo-2,6-difluorophenyl)methyl]hydroxylamine
CID 106264573

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid (CID 106262887) is 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(OCc2c(F)ccc(Br)c2F)CC1.
What is the InChIKey of 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ILZMYSUQRMEDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrF2O3/c15-11-5-6-12(16)10(13(11)17)7-20-9-3-1-8(2-4-9)14(18)19/h5-6,8-9H,1-4,7H2,(H,18,19).
What are the key properties of 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid?
4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 349.17 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-2,6-difluorophenyl)methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106262887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).