5-methyl-2-(trifluoromethyl)hexanal

C8H13F3O — CID 141205301

IUPAC5-methyl-2-(trifluoromethyl)hexanal
SMILESCC(C)CCC(C=O)C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-6(2)3-4-7(5-12)8(9,10)11/h5-7H,3-4H2,1-2H3
InChIKeyVDXNWUYVXAXOBB-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.80
Rot. Bonds4

About 5-methyl-2-(trifluoromethyl)hexanal

5-methyl-2-(trifluoromethyl)hexanal (PubChem CID 141205301) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethyl)hexanal.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethyl)hexanal
PubChem CID141205301
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name5-methyl-2-(trifluoromethyl)hexanal
SMILESCC(C)CCC(C=O)C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-6(2)3-4-7(5-12)8(9,10)11/h5-7H,3-4H2,1-2H3
InChIKeyVDXNWUYVXAXOBB-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(trifluoromethyl)hexanal?
The IUPAC name of 5-methyl-2-(trifluoromethyl)hexanal (CID 141205301) is 5-methyl-2-(trifluoromethyl)hexanal.
What is the SMILES notation for 5-methyl-2-(trifluoromethyl)hexanal?
The canonical SMILES for 5-methyl-2-(trifluoromethyl)hexanal is CC(C)CCC(C=O)C(F)(F)F.
What is the InChIKey of 5-methyl-2-(trifluoromethyl)hexanal?
The InChIKey is VDXNWUYVXAXOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-6(2)3-4-7(5-12)8(9,10)11/h5-7H,3-4H2,1-2H3.
What are the key properties of 5-methyl-2-(trifluoromethyl)hexanal?
5-methyl-2-(trifluoromethyl)hexanal has a molecular weight of 182.18 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethyl)hexanal is sourced from PubChem (CID 141205301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).