3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid

C13H13ClF2O3 — CID 114224112

IUPAC3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC1CCC(F)(F)C1
InChIInChI=1S/C13H13ClF2O3/c14-10-3-1-2-9(12(17)18)11(10)19-7-8-4-5-13(15,16)6-8/h1-3,8H,4-7H2,(H,17,18)
InChIKeyOKPAODINPYJGEB-UHFFFAOYSA-N
MW290.69 g/mol
LogP3.85
Rot. Bonds4

About 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid

3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid (PubChem CID 114224112) has the molecular formula C13H13ClF2O3 and a molecular weight of 290.69 g/mol. Its IUPAC name is 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid
PubChem CID114224112
Molecular FormulaC13H13ClF2O3
Molecular Weight290.69 g/mol
Exact Mass290.05
IUPAC Name3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid
SMILESO=C(O)c1cccc(Cl)c1OCC1CCC(F)(F)C1
InChIInChI=1S/C13H13ClF2O3/c14-10-3-1-2-9(12(17)18)11(10)19-7-8-4-5-13(15,16)6-8/h1-3,8H,4-7H2,(H,17,18)
InChIKeyOKPAODINPYJGEB-UHFFFAOYSA-N
XLogP3.85
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-2-(cyclobutylmethoxy)benzoic acid
CID 112611920
3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde
CID 114224106
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953
1-[3-chloro-2-(cyclopropylmethoxy)phenyl]ethanone
CID 84689440
2-(cyclohexylmethoxy)-3-fluorobenzoic acid
CID 62650140
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-chlorobenzoic acid
CID 115955855
3-chloro-2-[(2,6-dichlorophenyl)methoxy]benzoic acid
CID 115955910
3-fluoro-2-(oxan-4-ylmethoxy)benzoic acid
CID 62650307
3-chloro-2-[(2-oxo-1,3-oxazolidin-5-yl)methoxy]benzoic acid
CID 112612064
3-chloro-2-[(2,6-difluorophenyl)methoxy]benzoic acid
CID 114930306
4-[(3,3-difluorocyclohexyl)methoxy]-2-fluorobenzoic acid
CID 150977952
2-[3-chloro-2-(cyclopropylmethoxy)phenyl]propanoic acid
CID 117390072

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid?
The IUPAC name of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid (CID 114224112) is 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid?
The canonical SMILES for 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid is O=C(O)c1cccc(Cl)c1OCC1CCC(F)(F)C1.
What is the InChIKey of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid?
The InChIKey is OKPAODINPYJGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O3/c14-10-3-1-2-9(12(17)18)11(10)19-7-8-4-5-13(15,16)6-8/h1-3,8H,4-7H2,(H,17,18).
What are the key properties of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid?
3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid has a molecular weight of 290.69 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzoic acid is sourced from PubChem (CID 114224112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).