3-chloro-4-fluorohexanal

C6H10ClFO — CID 87205316

IUPAC3-chloro-4-fluorohexanal
SMILESCCC(F)C(Cl)CC=O
InChIInChI=1S/C6H10ClFO/c1-2-6(8)5(7)3-4-9/h4-6H,2-3H2,1H3
InChIKeyAVAKPXIMINNBNP-UHFFFAOYSA-N
MW152.60 g/mol
LogP1.93
Rot. Bonds4

About 3-chloro-4-fluorohexanal

3-chloro-4-fluorohexanal (PubChem CID 87205316) has the molecular formula C6H10ClFO and a molecular weight of 152.60 g/mol. Its IUPAC name is 3-chloro-4-fluorohexanal.

Molecular Properties

Compound Name3-chloro-4-fluorohexanal
PubChem CID87205316
Molecular FormulaC6H10ClFO
Molecular Weight152.60 g/mol
Exact Mass152.04
IUPAC Name3-chloro-4-fluorohexanal
SMILESCCC(F)C(Cl)CC=O
InChIInChI=1S/C6H10ClFO/c1-2-6(8)5(7)3-4-9/h4-6H,2-3H2,1H3
InChIKeyAVAKPXIMINNBNP-UHFFFAOYSA-N
XLogP1.93
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.60
LogP ≤ 51.93
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 3-chloro-4-fluorohexanal?
The IUPAC name of 3-chloro-4-fluorohexanal (CID 87205316) is 3-chloro-4-fluorohexanal.
What is the SMILES notation for 3-chloro-4-fluorohexanal?
The canonical SMILES for 3-chloro-4-fluorohexanal is CCC(F)C(Cl)CC=O.
What is the InChIKey of 3-chloro-4-fluorohexanal?
The InChIKey is AVAKPXIMINNBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10ClFO/c1-2-6(8)5(7)3-4-9/h4-6H,2-3H2,1H3.
What are the key properties of 3-chloro-4-fluorohexanal?
3-chloro-4-fluorohexanal has a molecular weight of 152.60 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluorohexanal is sourced from PubChem (CID 87205316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).