4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid

C14H15F3O3 — CID 150977952

IUPAC4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCC2CCCC(F)(F)C2)cc1F
InChIInChI=1S/C14H15F3O3/c15-12-6-10(3-4-11(12)13(18)19)20-8-9-2-1-5-14(16,17)7-9/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)
InChIKeyLPMHHEALNKXQOH-UHFFFAOYSA-N
MW288.26 g/mol
LogP3.73
Rot. Bonds4

About 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid

4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid (PubChem CID 150977952) has the molecular formula C14H15F3O3 and a molecular weight of 288.26 g/mol. Its IUPAC name is 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid
PubChem CID150977952
Molecular FormulaC14H15F3O3
Molecular Weight288.26 g/mol
Exact Mass288.10
IUPAC Name4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid
SMILESO=C(O)c1ccc(OCC2CCCC(F)(F)C2)cc1F
InChIInChI=1S/C14H15F3O3/c15-12-6-10(3-4-11(12)13(18)19)20-8-9-2-1-5-14(16,17)7-9/h3-4,6,9H,1-2,5,7-8H2,(H,18,19)
InChIKeyLPMHHEALNKXQOH-UHFFFAOYSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid
CID 114224112
2-fluoro-4-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoic acid
CID 107675374
4-(3-aminopropoxy)-2-fluorobenzoic acid
CID 107675382
4-[4-[[1-(2,2-dimethylpropyl)piperidin-4-yl]methoxy]-2-fluorophenyl]-2-fluorobenzoic acid
CID 129119656
[4-(cyclopentylmethoxy)-2-fluorophenyl]boronic acid
CID 65203320
4-(cyclohexylmethoxymethyl)-2-fluorobenzoic acid
CID 106698414
2-fluoro-4-(3-hydroxy-2-methylpropoxy)benzoic acid
CID 107675405
2-fluoro-4-[2-(2-methylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 107675285
4-[(3,3-difluorocyclohexyl)methylsulfanyl]benzoic acid
CID 114223642
1-(5-bromo-2-fluorophenyl)-2-(3,3-difluorocyclohexyl)ethanone
CID 114224650
2-fluoro-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 69019004

Frequently Asked Questions

What is the IUPAC name of 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid?
The IUPAC name of 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid (CID 150977952) is 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid is O=C(O)c1ccc(OCC2CCCC(F)(F)C2)cc1F.
What is the InChIKey of 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid?
The InChIKey is LPMHHEALNKXQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3O3/c15-12-6-10(3-4-11(12)13(18)19)20-8-9-2-1-5-14(16,17)7-9/h3-4,6,9H,1-2,5,7-8H2,(H,18,19).
What are the key properties of 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid?
4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid has a molecular weight of 288.26 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid is sourced from PubChem (CID 150977952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).