methyl 1-fluoro-4-formylcyclohexane-1-carboxylate

C9H13FO3 — CID 170330264

IUPACmethyl 1-fluoro-4-formylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(F)CCC(C=O)CC1
InChIInChI=1S/C9H13FO3/c1-13-8(12)9(10)4-2-7(6-11)3-5-9/h6-7H,2-5H2,1H3
InChIKeySIMRZIPGXCRAAK-UHFFFAOYSA-N
MW188.20 g/mol
LogP1.26
Rot. Bonds2

About methyl 1-fluoro-4-formylcyclohexane-1-carboxylate

methyl 1-fluoro-4-formylcyclohexane-1-carboxylate (PubChem CID 170330264) has the molecular formula C9H13FO3 and a molecular weight of 188.20 g/mol. Its IUPAC name is methyl 1-fluoro-4-formylcyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-fluoro-4-formylcyclohexane-1-carboxylate
PubChem CID170330264
Molecular FormulaC9H13FO3
Molecular Weight188.20 g/mol
Exact Mass188.08
IUPAC Namemethyl 1-fluoro-4-formylcyclohexane-1-carboxylate
SMILESCOC(=O)C1(F)CCC(C=O)CC1
InChIInChI=1S/C9H13FO3/c1-13-8(12)9(10)4-2-7(6-11)3-5-9/h6-7H,2-5H2,1H3
InChIKeySIMRZIPGXCRAAK-UHFFFAOYSA-N
XLogP1.26
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.20
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-fluoro-4-formylcyclohexane-1-carboxylate?
The IUPAC name of methyl 1-fluoro-4-formylcyclohexane-1-carboxylate (CID 170330264) is methyl 1-fluoro-4-formylcyclohexane-1-carboxylate.
What is the SMILES notation for methyl 1-fluoro-4-formylcyclohexane-1-carboxylate?
The canonical SMILES for methyl 1-fluoro-4-formylcyclohexane-1-carboxylate is COC(=O)C1(F)CCC(C=O)CC1.
What is the InChIKey of methyl 1-fluoro-4-formylcyclohexane-1-carboxylate?
The InChIKey is SIMRZIPGXCRAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FO3/c1-13-8(12)9(10)4-2-7(6-11)3-5-9/h6-7H,2-5H2,1H3.
What are the key properties of methyl 1-fluoro-4-formylcyclohexane-1-carboxylate?
methyl 1-fluoro-4-formylcyclohexane-1-carboxylate has a molecular weight of 188.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-fluoro-4-formylcyclohexane-1-carboxylate is sourced from PubChem (CID 170330264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).