5-chloro-2-fluoro-3,6-dimethylbenzaldehyde

C9H8ClFO — CID 117280545

IUPAC5-chloro-2-fluoro-3,6-dimethylbenzaldehyde
SMILESCc1cc(Cl)c(C)c(C=O)c1F
InChIInChI=1S/C9H8ClFO/c1-5-3-8(10)6(2)7(4-12)9(5)11/h3-4H,1-2H3
InChIKeyDHNPECQUHWAPOO-UHFFFAOYSA-N
MW186.61 g/mol
LogP2.91
Rot. Bonds1

About 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde

5-chloro-2-fluoro-3,6-dimethylbenzaldehyde (PubChem CID 117280545) has the molecular formula C9H8ClFO and a molecular weight of 186.61 g/mol. Its IUPAC name is 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde.

Molecular Properties

Compound Name5-chloro-2-fluoro-3,6-dimethylbenzaldehyde
PubChem CID117280545
Molecular FormulaC9H8ClFO
Molecular Weight186.61 g/mol
Exact Mass186.02
IUPAC Name5-chloro-2-fluoro-3,6-dimethylbenzaldehyde
SMILESCc1cc(Cl)c(C)c(C=O)c1F
InChIInChI=1S/C9H8ClFO/c1-5-3-8(10)6(2)7(4-12)9(5)11/h3-4H,1-2H3
InChIKeyDHNPECQUHWAPOO-UHFFFAOYSA-N
XLogP2.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.61
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3'-Chloro-[1,1'-biphenyl]-4-carbaldehyde
CID 1392533
2'-Chloro-[1,1'-biphenyl]-2-carbaldehyde
CID 1392375
3'-Chlorobiphenyl-2-carbaldehyde
CID 1392515
6-Chloro-2-fluoro-3-methylbenzaldehyde
CID 1268278
2-Chloro-6-methylbenzaldehyde
CID 12467050
3-Chloro-4-methylbenzaldehyde
CID 12423085
4-Chloro-2-methylbenzaldehyde
CID 2757658
2-Chloro-4-methylbenzaldehyde
CID 13553331
2'-Chloro[1,1'-biphenyl]-4-carbaldehyde
CID 1394400
2-Chloro-6-fluoro-3-methylbenzaldehyde
CID 736334
3-Chloro-2-fluoro-5-(trifluoromethyl)benzaldehyde
CID 736336
4-(2-Chloro-5-(trifluoromethyl)phenyl)benzaldehyde
CID 53426190

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde?
The IUPAC name of 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde (CID 117280545) is 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde.
What is the SMILES notation for 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde?
The canonical SMILES for 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde is Cc1cc(Cl)c(C)c(C=O)c1F.
What is the InChIKey of 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde?
The InChIKey is DHNPECQUHWAPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClFO/c1-5-3-8(10)6(2)7(4-12)9(5)11/h3-4H,1-2H3.
What are the key properties of 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde?
5-chloro-2-fluoro-3,6-dimethylbenzaldehyde has a molecular weight of 186.61 g/mol, XLogP of 2.91, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-fluoro-3,6-dimethylbenzaldehyde is sourced from PubChem (CID 117280545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).