3-(3-chloro-2,6-difluorophenyl)propanal

C9H7ClF2O — CID 53434308

IUPAC3-(3-chloro-2,6-difluorophenyl)propanal
SMILESO=CCCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C9H7ClF2O/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h3-5H,1-2H2
InChIKeyPLQKQHKSFJOSHB-UHFFFAOYSA-N
MW204.60 g/mol
LogP2.75
Rot. Bonds3

About 3-(3-chloro-2,6-difluorophenyl)propanal

3-(3-chloro-2,6-difluorophenyl)propanal (PubChem CID 53434308) has the molecular formula C9H7ClF2O and a molecular weight of 204.60 g/mol. Its IUPAC name is 3-(3-chloro-2,6-difluorophenyl)propanal.

Molecular Properties

Compound Name3-(3-chloro-2,6-difluorophenyl)propanal
PubChem CID53434308
Molecular FormulaC9H7ClF2O
Molecular Weight204.60 g/mol
Exact Mass204.02
IUPAC Name3-(3-chloro-2,6-difluorophenyl)propanal
SMILESO=CCCc1c(F)ccc(Cl)c1F
InChIInChI=1S/C9H7ClF2O/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h3-5H,1-2H2
InChIKeyPLQKQHKSFJOSHB-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.60
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-(3-chloro-2,6-difluorophenyl)acetaldehyde
CID 55274754
3-(3-bromo-6-chloro-2-fluorophenyl)propanal
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3-(3-chloro-2-fluoro-5,6-dimethylphenyl)propanal
CID 117305933
3-(5-chloro-2,3-difluoro-6-hydroxyphenyl)propanal
CID 117314985
2-(3-chloro-2,6-difluorophenyl)acetonitrile
CID 2773576
4-(3-chloro-2-fluorophenyl)butanal
CID 102861971
3-(2,3,4-trifluorophenyl)propanal
CID 22669156
3-(4-chlorophenyl)propanal;dihydrochloride
CID 141114380
3-[2,4-difluoro-3-(methoxymethyl)phenyl]propanal
CID 117305242
1-[2-(3-chloro-2,6-difluorophenyl)ethyl]piperidin-4-ol
CID 157039084
1-bromo-4-chloro-2-(2-chloroethyl)-3-fluorobenzene
CID 130140819
3-(4-chlorophenyl)propanal;ethane
CID 142069464

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2,6-difluorophenyl)propanal?
The IUPAC name of 3-(3-chloro-2,6-difluorophenyl)propanal (CID 53434308) is 3-(3-chloro-2,6-difluorophenyl)propanal.
What is the SMILES notation for 3-(3-chloro-2,6-difluorophenyl)propanal?
The canonical SMILES for 3-(3-chloro-2,6-difluorophenyl)propanal is O=CCCc1c(F)ccc(Cl)c1F.
What is the InChIKey of 3-(3-chloro-2,6-difluorophenyl)propanal?
The InChIKey is PLQKQHKSFJOSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF2O/c10-7-3-4-8(11)6(9(7)12)2-1-5-13/h3-5H,1-2H2.
What are the key properties of 3-(3-chloro-2,6-difluorophenyl)propanal?
3-(3-chloro-2,6-difluorophenyl)propanal has a molecular weight of 204.60 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2,6-difluorophenyl)propanal is sourced from PubChem (CID 53434308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).