2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde

C16H19F3O2 — CID 58968666

IUPAC2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde
SMILESCOC1(c2ccc(C(F)(F)F)cc2C=O)CCCCCC1
InChIInChI=1S/C16H19F3O2/c1-21-15(8-4-2-3-5-9-15)14-7-6-13(16(17,18)19)10-12(14)11-20/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyALZGUMKSGXUBMU-UHFFFAOYSA-N
MW300.32 g/mol
LogP4.71
Rot. Bonds3

About 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde

2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde (PubChem CID 58968666) has the molecular formula C16H19F3O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde
PubChem CID58968666
Molecular FormulaC16H19F3O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde
SMILESCOC1(c2ccc(C(F)(F)F)cc2C=O)CCCCCC1
InChIInChI=1S/C16H19F3O2/c1-21-15(8-4-2-3-5-9-15)14-7-6-13(16(17,18)19)10-12(14)11-20/h6-7,10-11H,2-5,8-9H2,1H3
InChIKeyALZGUMKSGXUBMU-UHFFFAOYSA-N
XLogP4.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.71
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-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde?
The IUPAC name of 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde (CID 58968666) is 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde is COC1(c2ccc(C(F)(F)F)cc2C=O)CCCCCC1.
What is the InChIKey of 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde?
The InChIKey is ALZGUMKSGXUBMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O2/c1-21-15(8-4-2-3-5-9-15)14-7-6-13(16(17,18)19)10-12(14)11-20/h6-7,10-11H,2-5,8-9H2,1H3.
What are the key properties of 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde?
2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde has a molecular weight of 300.32 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methoxycycloheptyl)-5-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 58968666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).