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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Related Compounds

(3S)-3,5-dihydroxy-3-methylpentanal
CID 131159898
8,8,8-trifluoro-4-hydroxy-4-methyloctanoic acid
CID 116536112
1,1,1,6,6,6-hexafluoro-2-methylhexan-2-ol
CID 116535920
7-ethyl-1,1,1-trifluoro-5-methylnonan-5-ol
CID 116535930
1,1,6,6,6-pentafluorohexan-1-ol
CID 143019426
2,2,7,7,7-pentafluoro-3-hydroxy-3-methylheptanoic acid
CID 116536109
6,6,6-trifluoro-2-methyl-1-(1-pentan-3-ylpyrazol-3-yl)hexan-2-ol
CID 116535858
3-ethyl-7,7,7-trifluoroheptan-3-ol
CID 86640092
2-(4-chlorophenyl)-6,6,6-trifluorohexan-2-ol
CID 115515246
7,7,7-trifluoro-3-hydroxy-2,2,3-trimethylheptanenitrile
CID 116536353
4,4,4-trifluoro-N-(2-hydroxy-2-methylpropyl)butane-1-sulfonamide
CID 83059566
7,7,7-trifluoro-3-hydroxy-3-methyl-2-propan-2-ylheptanoic acid
CID 116536108

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).