4,4-dimethyl-2-(trifluoromethyl)pentanal

C8H13F3O — CID 174539510

IUPAC4,4-dimethyl-2-(trifluoromethyl)pentanal
SMILESCC(C)(C)CC(C=O)C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-7(2,3)4-6(5-12)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyFLOZTNNQVPDKLZ-UHFFFAOYSA-N
MW182.18 g/mol
LogP2.80
Rot. Bonds2

About 4,4-dimethyl-2-(trifluoromethyl)pentanal

4,4-dimethyl-2-(trifluoromethyl)pentanal (PubChem CID 174539510) has the molecular formula C8H13F3O and a molecular weight of 182.18 g/mol. Its IUPAC name is 4,4-dimethyl-2-(trifluoromethyl)pentanal.

Molecular Properties

Compound Name4,4-dimethyl-2-(trifluoromethyl)pentanal
PubChem CID174539510
Molecular FormulaC8H13F3O
Molecular Weight182.18 g/mol
Exact Mass182.09
IUPAC Name4,4-dimethyl-2-(trifluoromethyl)pentanal
SMILESCC(C)(C)CC(C=O)C(F)(F)F
InChIInChI=1S/C8H13F3O/c1-7(2,3)4-6(5-12)8(9,10)11/h5-6H,4H2,1-3H3
InChIKeyFLOZTNNQVPDKLZ-UHFFFAOYSA-N
XLogP2.80
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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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Related Compounds

(2S)-2-(aminomethyl)-3,3,3-trifluoropropanal
CID 155001626
(2R)-2-amino-4,4-dimethylpentanal
CID 90948375
5-methyl-2-(trifluoromethyl)hexanal
CID 141205301
2-(trifluoromethyl)nonanal
CID 85157454
2-tert-butyl-4,4-dimethylpentanal;2-methoxy-N-methylethanamine
CID 145419006
3,3,3-trifluoro-2-[(4-methylphenyl)methyl]propanal
CID 115029432
2,4,4-trimethylpentanal;2,2,4-trimethylpentane
CID 172777004
2-methoxy-4,4-dimethylpentanal
CID 58639918
(2S)-1,1,1-trifluoro-4,4-dimethylpentan-2-ol
CID 58361159
1,1,1-trifluoro-4,4-dimethylpentan-2-amine
CID 63898477
4,4-dimethyl-2-(trifluoromethyl)pentanoic acid
CID 58559804
3-ethyl-2-(hydroxymethyl)-5-methoxy-3-methylheptanal
CID 123167680

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)pentanal?
The IUPAC name of 4,4-dimethyl-2-(trifluoromethyl)pentanal (CID 174539510) is 4,4-dimethyl-2-(trifluoromethyl)pentanal.
What is the SMILES notation for 4,4-dimethyl-2-(trifluoromethyl)pentanal?
The canonical SMILES for 4,4-dimethyl-2-(trifluoromethyl)pentanal is CC(C)(C)CC(C=O)C(F)(F)F.
What is the InChIKey of 4,4-dimethyl-2-(trifluoromethyl)pentanal?
The InChIKey is FLOZTNNQVPDKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O/c1-7(2,3)4-6(5-12)8(9,10)11/h5-6H,4H2,1-3H3.
What are the key properties of 4,4-dimethyl-2-(trifluoromethyl)pentanal?
4,4-dimethyl-2-(trifluoromethyl)pentanal has a molecular weight of 182.18 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(trifluoromethyl)pentanal is sourced from PubChem (CID 174539510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).