7,7,7-trifluoro-3-hydroxy-3-methylheptanal

C8H13F3O2 — CID 115515626

IUPAC7,7,7-trifluoro-3-hydroxy-3-methylheptanal
SMILESCC(O)(CC=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(13,5-6-12)3-2-4-8(9,10)11/h6,13H,2-5H2,1H3
InChIKeyFZXLMYUATOMDQE-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.06
Rot. Bonds5

About 7,7,7-trifluoro-3-hydroxy-3-methylheptanal

7,7,7-trifluoro-3-hydroxy-3-methylheptanal (PubChem CID 115515626) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 7,7,7-trifluoro-3-hydroxy-3-methylheptanal.

Molecular Properties

Compound Name7,7,7-trifluoro-3-hydroxy-3-methylheptanal
PubChem CID115515626
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name7,7,7-trifluoro-3-hydroxy-3-methylheptanal
SMILESCC(O)(CC=O)CCCC(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-7(13,5-6-12)3-2-4-8(9,10)11/h6,13H,2-5H2,1H3
InChIKeyFZXLMYUATOMDQE-UHFFFAOYSA-N
XLogP2.06
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.06
H-Bond Donors ≤ 51
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 7,7,7-trifluoro-3-hydroxy-3-methylheptanal?
The IUPAC name of 7,7,7-trifluoro-3-hydroxy-3-methylheptanal (CID 115515626) is 7,7,7-trifluoro-3-hydroxy-3-methylheptanal.
What is the SMILES notation for 7,7,7-trifluoro-3-hydroxy-3-methylheptanal?
The canonical SMILES for 7,7,7-trifluoro-3-hydroxy-3-methylheptanal is CC(O)(CC=O)CCCC(F)(F)F.
What is the InChIKey of 7,7,7-trifluoro-3-hydroxy-3-methylheptanal?
The InChIKey is FZXLMYUATOMDQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-7(13,5-6-12)3-2-4-8(9,10)11/h6,13H,2-5H2,1H3.
What are the key properties of 7,7,7-trifluoro-3-hydroxy-3-methylheptanal?
7,7,7-trifluoro-3-hydroxy-3-methylheptanal has a molecular weight of 198.18 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7,7-trifluoro-3-hydroxy-3-methylheptanal is sourced from PubChem (CID 115515626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).