2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde

C19H17ClFNO2 — CID 90426954

IUPAC2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
SMILESO=Cc1c(F)cccc1OCC1=C(c2cccnc2Cl)CCCC1
InChIInChI=1S/C19H17ClFNO2/c20-19-15(7-4-10-22-19)14-6-2-1-5-13(14)12-24-18-9-3-8-17(21)16(18)11-23/h3-4,7-11H,1-2,5-6,12H2
InChIKeyDOKAUHJZLPJDAD-UHFFFAOYSA-N
MW345.80 g/mol
LogP5.09
Rot. Bonds5

About 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde

2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde (PubChem CID 90426954) has the molecular formula C19H17ClFNO2 and a molecular weight of 345.80 g/mol. Its IUPAC name is 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde.

Molecular Properties

Compound Name2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
PubChem CID90426954
Molecular FormulaC19H17ClFNO2
Molecular Weight345.80 g/mol
Exact Mass345.09
IUPAC Name2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde
SMILESO=Cc1c(F)cccc1OCC1=C(c2cccnc2Cl)CCCC1
InChIInChI=1S/C19H17ClFNO2/c20-19-15(7-4-10-22-19)14-6-2-1-5-13(14)12-24-18-9-3-8-17(21)16(18)11-23/h3-4,7-11H,1-2,5-6,12H2
InChIKeyDOKAUHJZLPJDAD-UHFFFAOYSA-N
XLogP5.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.80
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde?
The IUPAC name of 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde (CID 90426954) is 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde.
What is the SMILES notation for 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde?
The canonical SMILES for 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde is O=Cc1c(F)cccc1OCC1=C(c2cccnc2Cl)CCCC1.
What is the InChIKey of 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde?
The InChIKey is DOKAUHJZLPJDAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFNO2/c20-19-15(7-4-10-22-19)14-6-2-1-5-13(14)12-24-18-9-3-8-17(21)16(18)11-23/h3-4,7-11H,1-2,5-6,12H2.
What are the key properties of 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde?
2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde has a molecular weight of 345.80 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-chloro-3-pyridinyl)cyclohexen-1-yl]methoxy]-6-fluorobenzaldehyde is sourced from PubChem (CID 90426954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).