6,6,6-trifluoro-2-hydroxy-2-methylhexanal

C7H11F3O2 — CID 115515628

IUPAC6,6,6-trifluoro-2-hydroxy-2-methylhexanal
SMILESCC(O)(C=O)CCCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-6(12,5-11)3-2-4-7(8,9)10/h5,12H,2-4H2,1H3
InChIKeyMBHGQYHVKNWTTD-UHFFFAOYSA-N
MW184.16 g/mol
LogP1.67
Rot. Bonds4

About 6,6,6-trifluoro-2-hydroxy-2-methylhexanal

6,6,6-trifluoro-2-hydroxy-2-methylhexanal (PubChem CID 115515628) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-hydroxy-2-methylhexanal.

Molecular Properties

Compound Name6,6,6-trifluoro-2-hydroxy-2-methylhexanal
PubChem CID115515628
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name6,6,6-trifluoro-2-hydroxy-2-methylhexanal
SMILESCC(O)(C=O)CCCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-6(12,5-11)3-2-4-7(8,9)10/h5,12H,2-4H2,1H3
InChIKeyMBHGQYHVKNWTTD-UHFFFAOYSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,4-Difluoro-1-hydroxycyclohexane-1-carbaldehyde
CID 134421167
2-Hydroxy-4-methyl-2-(trifluoromethyl)pentanal
CID 141079466
2-Hydroxy-2-(trifluoromethyl)pentanal
CID 141115762
5,5,5-Trifluoro-2-hydroxy-2-(trifluoromethyl)pentanal
CID 141398739
2-Hydroxy-2-(trifluoromethyl)hexanal
CID 142697452
2-Hydroxy-3-methyl-2-(trifluoromethyl)pentanal
CID 153731284
6,6,6-Trifluoro-3-hydroxy-3-methylhexanal
CID 65987170
5,5,5-Trifluoro-2-hydroxy-2-methylpentanal
CID 66037911
5,5,5-Trifluoro-4-hydroxy-4-methylpentanal
CID 157501148
3-(2,2-Difluorocyclopropyl)-2-hydroxy-2-methylpropanal
CID 164659779
2-Hydroxy-2-methylhexanal
CID 3471043
(2S)-2-hydroxy-2-methylhexanal
CID 14174976

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-hydroxy-2-methylhexanal?
The IUPAC name of 6,6,6-trifluoro-2-hydroxy-2-methylhexanal (CID 115515628) is 6,6,6-trifluoro-2-hydroxy-2-methylhexanal.
What is the SMILES notation for 6,6,6-trifluoro-2-hydroxy-2-methylhexanal?
The canonical SMILES for 6,6,6-trifluoro-2-hydroxy-2-methylhexanal is CC(O)(C=O)CCCC(F)(F)F.
What is the InChIKey of 6,6,6-trifluoro-2-hydroxy-2-methylhexanal?
The InChIKey is MBHGQYHVKNWTTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-6(12,5-11)3-2-4-7(8,9)10/h5,12H,2-4H2,1H3.
What are the key properties of 6,6,6-trifluoro-2-hydroxy-2-methylhexanal?
6,6,6-trifluoro-2-hydroxy-2-methylhexanal has a molecular weight of 184.16 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-hydroxy-2-methylhexanal is sourced from PubChem (CID 115515628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).