2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde

C15H19FO2 — CID 114065209

IUPAC2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde
SMILESCC1(C)CCC(Oc2cccc(F)c2C=O)CC1
InChIInChI=1S/C15H19FO2/c1-15(2)8-6-11(7-9-15)18-14-5-3-4-13(16)12(14)10-17/h3-5,10-11H,6-9H2,1-2H3
InChIKeyNMRSSHKVFWRFFQ-UHFFFAOYSA-N
MW250.31 g/mol
LogP3.99
Rot. Bonds3

About 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde

2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde (PubChem CID 114065209) has the molecular formula C15H19FO2 and a molecular weight of 250.31 g/mol. Its IUPAC name is 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde.

Molecular Properties

Compound Name2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde
PubChem CID114065209
Molecular FormulaC15H19FO2
Molecular Weight250.31 g/mol
Exact Mass250.14
IUPAC Name2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde
SMILESCC1(C)CCC(Oc2cccc(F)c2C=O)CC1
InChIInChI=1S/C15H19FO2/c1-15(2)8-6-11(7-9-15)18-14-5-3-4-13(16)12(14)10-17/h3-5,10-11H,6-9H2,1-2H3
InChIKeyNMRSSHKVFWRFFQ-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde?
The IUPAC name of 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde (CID 114065209) is 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde.
What is the SMILES notation for 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde?
The canonical SMILES for 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde is CC1(C)CCC(Oc2cccc(F)c2C=O)CC1.
What is the InChIKey of 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde?
The InChIKey is NMRSSHKVFWRFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO2/c1-15(2)8-6-11(7-9-15)18-14-5-3-4-13(16)12(14)10-17/h3-5,10-11H,6-9H2,1-2H3.
What are the key properties of 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde?
2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde has a molecular weight of 250.31 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethylcyclohexyl)oxy-6-fluorobenzaldehyde is sourced from PubChem (CID 114065209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).