4-(chloromethyl)-2-fluorobenzaldehyde

C8H6ClFO — CID 91032796

IUPAC4-(chloromethyl)-2-fluorobenzaldehyde
SMILESO=Cc1ccc(CCl)cc1F
InChIInChI=1S/C8H6ClFO/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3,5H,4H2
InChIKeyHTWYKWJWJMUCSU-UHFFFAOYSA-N
MW172.59 g/mol
LogP2.38
Rot. Bonds2

About 4-(chloromethyl)-2-fluorobenzaldehyde

4-(chloromethyl)-2-fluorobenzaldehyde (PubChem CID 91032796) has the molecular formula C8H6ClFO and a molecular weight of 172.59 g/mol. Its IUPAC name is 4-(chloromethyl)-2-fluorobenzaldehyde.

Molecular Properties

Compound Name4-(chloromethyl)-2-fluorobenzaldehyde
PubChem CID91032796
Molecular FormulaC8H6ClFO
Molecular Weight172.59 g/mol
Exact Mass172.01
IUPAC Name4-(chloromethyl)-2-fluorobenzaldehyde
SMILESO=Cc1ccc(CCl)cc1F
InChIInChI=1S/C8H6ClFO/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3,5H,4H2
InChIKeyHTWYKWJWJMUCSU-UHFFFAOYSA-N
XLogP2.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.59
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-2-fluorobenzaldehyde?
The IUPAC name of 4-(chloromethyl)-2-fluorobenzaldehyde (CID 91032796) is 4-(chloromethyl)-2-fluorobenzaldehyde.
What is the SMILES notation for 4-(chloromethyl)-2-fluorobenzaldehyde?
The canonical SMILES for 4-(chloromethyl)-2-fluorobenzaldehyde is O=Cc1ccc(CCl)cc1F.
What is the InChIKey of 4-(chloromethyl)-2-fluorobenzaldehyde?
The InChIKey is HTWYKWJWJMUCSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFO/c9-4-6-1-2-7(5-11)8(10)3-6/h1-3,5H,4H2.
What are the key properties of 4-(chloromethyl)-2-fluorobenzaldehyde?
4-(chloromethyl)-2-fluorobenzaldehyde has a molecular weight of 172.59 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-2-fluorobenzaldehyde is sourced from PubChem (CID 91032796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).