3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde

C13H13ClF2O2 — CID 114224106

IUPAC3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde
SMILESO=Cc1cccc(Cl)c1OCC1CCC(F)(F)C1
InChIInChI=1S/C13H13ClF2O2/c14-11-3-1-2-10(7-17)12(11)18-8-9-4-5-13(15,16)6-9/h1-3,7,9H,4-6,8H2
InChIKeyJQGDQADOXXFFFL-UHFFFAOYSA-N
MW274.69 g/mol
LogP3.97
Rot. Bonds4

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

3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde (PubChem CID 114224106) has the molecular formula C13H13ClF2O2 and a molecular weight of 274.69 g/mol. Its IUPAC name is 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde
PubChem CID114224106
Molecular FormulaC13H13ClF2O2
Molecular Weight274.69 g/mol
Exact Mass274.06
IUPAC Name3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde
SMILESO=Cc1cccc(Cl)c1OCC1CCC(F)(F)C1
InChIInChI=1S/C13H13ClF2O2/c14-11-3-1-2-10(7-17)12(11)18-8-9-4-5-13(15,16)6-9/h1-3,7,9H,4-6,8H2
InChIKeyJQGDQADOXXFFFL-UHFFFAOYSA-N
XLogP3.97
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.69
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-Dichloro-2-methoxybenzaldehyde
CID 3597540
2-[(2-Chlorobenzyl)oxy]benzaldehyde
CID 693298
2-[(4-Chlorophenyl)methoxy]benzaldehyde
CID 693299
4H-1-Benzopyran-4-one, 8-chloro-2,3-dihydro-2-phenyl-
CID 3674065
2-[(2-Chloro-6-fluorobenzyl)oxy]benzaldehyde
CID 701106
4H-1-Benzopyran-4-one, 6-chloro-2-(trifluoromethyl)-
CID 746049
3-Chloro-4-(prop-2-en-1-yloxy)benzaldehyde
CID 4770036
2-[(3-Chlorobenzyl)oxy]benzaldehyde
CID 718048
5-Chloro-2-isopropoxybenzaldehyde
CID 5199615
3-Chloro-4-ethoxy-5-fluorobenzaldehyde
CID 20112065
8-Chloro-2-(4-fluorophenyl)chroman-4-one
CID 5236568
3-Chloro-4-[(3-fluorophenyl)methoxy]benzaldehyde
CID 799178

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde?
The IUPAC name of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde (CID 114224106) is 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde is O=Cc1cccc(Cl)c1OCC1CCC(F)(F)C1.
What is the InChIKey of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde?
The InChIKey is JQGDQADOXXFFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClF2O2/c14-11-3-1-2-10(7-17)12(11)18-8-9-4-5-13(15,16)6-9/h1-3,7,9H,4-6,8H2.
What are the key properties of 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde?
3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde has a molecular weight of 274.69 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,3-difluorocyclopentyl)methoxy]benzaldehyde is sourced from PubChem (CID 114224106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).