3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde

C11H12ClFO2 — CID 171368194

IUPAC3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde
SMILESCC(C)COc1cc(Cl)c(F)c(C=O)c1
InChIInChI=1S/C11H12ClFO2/c1-7(2)6-15-9-3-8(5-14)11(13)10(12)4-9/h3-5,7H,6H2,1-2H3
InChIKeyOEXRWRPNTCNRQP-UHFFFAOYSA-N
MW230.67 g/mol
LogP3.33
Rot. Bonds4

About 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde

3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde (PubChem CID 171368194) has the molecular formula C11H12ClFO2 and a molecular weight of 230.67 g/mol. Its IUPAC name is 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde.

Molecular Properties

Compound Name3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde
PubChem CID171368194
Molecular FormulaC11H12ClFO2
Molecular Weight230.67 g/mol
Exact Mass230.05
IUPAC Name3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde
SMILESCC(C)COc1cc(Cl)c(F)c(C=O)c1
InChIInChI=1S/C11H12ClFO2/c1-7(2)6-15-9-3-8(5-14)11(13)10(12)4-9/h3-5,7H,6H2,1-2H3
InChIKeyOEXRWRPNTCNRQP-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.67
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde?
The IUPAC name of 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde (CID 171368194) is 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde.
What is the SMILES notation for 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde?
The canonical SMILES for 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde is CC(C)COc1cc(Cl)c(F)c(C=O)c1.
What is the InChIKey of 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde?
The InChIKey is OEXRWRPNTCNRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFO2/c1-7(2)6-15-9-3-8(5-14)11(13)10(12)4-9/h3-5,7H,6H2,1-2H3.
What are the key properties of 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde?
3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde has a molecular weight of 230.67 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-5-(2-methylpropoxy)benzaldehyde is sourced from PubChem (CID 171368194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).