3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde

C11H6ClFN2O — CID 24902161

IUPAC3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C11H6ClFN2O/c12-11-4-10(14-6-15-11)8-3-7(5-16)1-2-9(8)13/h1-6H
InChIKeyWDLCMPYQQVVDOD-UHFFFAOYSA-N
MW236.63 g/mol
LogP2.75
Rot. Bonds2

About 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde

3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde (PubChem CID 24902161) has the molecular formula C11H6ClFN2O and a molecular weight of 236.63 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde
PubChem CID24902161
Molecular FormulaC11H6ClFN2O
Molecular Weight236.63 g/mol
Exact Mass236.02
IUPAC Name3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde
SMILESO=Cc1ccc(F)c(-c2cc(Cl)ncn2)c1
InChIInChI=1S/C11H6ClFN2O/c12-11-4-10(14-6-15-11)8-3-7(5-16)1-2-9(8)13/h1-6H
InChIKeyWDLCMPYQQVVDOD-UHFFFAOYSA-N
XLogP2.75
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.63
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chloro-4-fluorophenyl)-4-fluorobenzaldehyde
CID 115504370
6-(5-bromo-2-fluorophenyl)pyrimidine-4-carbaldehyde
CID 116857791
4-chloro-6-(4-chloro-2-methylphenyl)pyrimidine
CID 24902067
4-chloro-6-(2,4-difluoro-5-nitrophenyl)pyrimidine
CID 24902220
4-chloro-6-(3-fluoro-2-methylphenyl)pyrimidine
CID 115502919
4-fluoro-3-(3,4,5-trifluorophenyl)benzaldehyde
CID 61240453
3-(3,4-difluorophenyl)-4-fluorobenzaldehyde
CID 61033610
4-chloro-3-(2-chloro-5-fluorophenyl)benzaldehyde
CID 172653843
4-chlorobenzaldehyde
CID 7726
4-fluoro-3-[4-(trifluoromethyl)phenyl]benzaldehyde
CID 54912239
3-(2,5-dimethylphenyl)-4-fluorobenzaldehyde
CID 61033101
4-fluoro-3-quinolin-7-ylbenzaldehyde
CID 81224437

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde (CID 24902161) is 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde is O=Cc1ccc(F)c(-c2cc(Cl)ncn2)c1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde?
The InChIKey is WDLCMPYQQVVDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClFN2O/c12-11-4-10(14-6-15-11)8-3-7(5-16)1-2-9(8)13/h1-6H.
What are the key properties of 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde?
3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde has a molecular weight of 236.63 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-4-fluorobenzaldehyde is sourced from PubChem (CID 24902161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).