3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde

C9H13F3O2 — CID 84734437

IUPAC3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCOC1(C(F)(F)F)CCCC(C=O)C1
InChIInChI=1S/C9H13F3O2/c1-14-8(9(10,11)12)4-2-3-7(5-8)6-13/h6-7H,2-5H2,1H3
InChIKeyKJIKMQCNLUSTLL-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.32
Rot. Bonds2

About 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde

3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde (PubChem CID 84734437) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde.

Molecular Properties

Compound Name3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
PubChem CID84734437
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde
SMILESCOC1(C(F)(F)F)CCCC(C=O)C1
InChIInChI=1S/C9H13F3O2/c1-14-8(9(10,11)12)4-2-3-7(5-8)6-13/h6-7H,2-5H2,1H3
InChIKeyKJIKMQCNLUSTLL-UHFFFAOYSA-N
XLogP2.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.32
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 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The IUPAC name of 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde (CID 84734437) is 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde.
What is the SMILES notation for 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The canonical SMILES for 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde is COC1(C(F)(F)F)CCCC(C=O)C1.
What is the InChIKey of 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
The InChIKey is KJIKMQCNLUSTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-14-8(9(10,11)12)4-2-3-7(5-8)6-13/h6-7H,2-5H2,1H3.
What are the key properties of 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde?
3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde has a molecular weight of 210.19 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3-(trifluoromethyl)cyclohexane-1-carbaldehyde is sourced from PubChem (CID 84734437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).