4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde

C20H21ClFNO — CID 19094952

IUPAC4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(CCc2ccc(-c3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H21ClFNO/c21-18-11-17(8-9-19(18)22)20-10-7-15(12-23-20)4-1-14-2-5-16(13-24)6-3-14/h7-14,16H,1-6H2
InChIKeyDBKIEOPYAJDCSZ-UHFFFAOYSA-N
MW345.85 g/mol
LogP5.48
Rot. Bonds5

About 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde

4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde (PubChem CID 19094952) has the molecular formula C20H21ClFNO and a molecular weight of 345.85 g/mol. Its IUPAC name is 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde
PubChem CID19094952
Molecular FormulaC20H21ClFNO
Molecular Weight345.85 g/mol
Exact Mass345.13
IUPAC Name4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde
SMILESO=CC1CCC(CCc2ccc(-c3ccc(F)c(Cl)c3)nc2)CC1
InChIInChI=1S/C20H21ClFNO/c21-18-11-17(8-9-19(18)22)20-10-7-15(12-23-20)4-1-14-2-5-16(13-24)6-3-14/h7-14,16H,1-6H2
InChIKeyDBKIEOPYAJDCSZ-UHFFFAOYSA-N
XLogP5.48
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.85
LogP ≤ 55.48
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 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde?
The IUPAC name of 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde (CID 19094952) is 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde.
What is the SMILES notation for 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde?
The canonical SMILES for 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde is O=CC1CCC(CCc2ccc(-c3ccc(F)c(Cl)c3)nc2)CC1.
What is the InChIKey of 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde?
The InChIKey is DBKIEOPYAJDCSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO/c21-18-11-17(8-9-19(18)22)20-10-7-15(12-23-20)4-1-14-2-5-16(13-24)6-3-14/h7-14,16H,1-6H2.
What are the key properties of 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde?
4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde has a molecular weight of 345.85 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-(3-chloro-4-fluorophenyl)-3-pyridinyl]ethyl]cyclohexane-1-carbaldehyde is sourced from PubChem (CID 19094952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).