3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal

C11H9ClF2O — CID 155108426

IUPAC3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal
SMILESC=C(CC=O)Cc1ccc(Cl)c(F)c1F
InChIInChI=1S/C11H9ClF2O/c1-7(4-5-15)6-8-2-3-9(12)11(14)10(8)13/h2-3,5H,1,4,6H2
InChIKeyTVJZYLWWNKAUKJ-UHFFFAOYSA-N
MW230.64 g/mol
LogP3.31
Rot. Bonds4

About 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal

3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal (PubChem CID 155108426) has the molecular formula C11H9ClF2O and a molecular weight of 230.64 g/mol. Its IUPAC name is 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal.

Molecular Properties

Compound Name3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal
PubChem CID155108426
Molecular FormulaC11H9ClF2O
Molecular Weight230.64 g/mol
Exact Mass230.03
IUPAC Name3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal
SMILESC=C(CC=O)Cc1ccc(Cl)c(F)c1F
InChIInChI=1S/C11H9ClF2O/c1-7(4-5-15)6-8-2-3-9(12)11(14)10(8)13/h2-3,5H,1,4,6H2
InChIKeyTVJZYLWWNKAUKJ-UHFFFAOYSA-N
XLogP3.31
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.64
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal?
The IUPAC name of 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal (CID 155108426) is 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal.
What is the SMILES notation for 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal?
The canonical SMILES for 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal is C=C(CC=O)Cc1ccc(Cl)c(F)c1F.
What is the InChIKey of 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal?
The InChIKey is TVJZYLWWNKAUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2O/c1-7(4-5-15)6-8-2-3-9(12)11(14)10(8)13/h2-3,5H,1,4,6H2.
What are the key properties of 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal?
3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal has a molecular weight of 230.64 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,3-difluorophenyl)methyl]but-3-enal is sourced from PubChem (CID 155108426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).