1,1,1-trifluoro-6-hydroxyheptan-4-one

C7H11F3O2 — CID 134861057

IUPAC1,1,1-trifluoro-6-hydroxyheptan-4-one
SMILESCC(O)CC(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(11)4-6(12)2-3-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyHHAJKNTYEWMATJ-UHFFFAOYSA-N
MW184.16 g/mol
LogP1.67
Rot. Bonds4

About 1,1,1-trifluoro-6-hydroxyheptan-4-one

1,1,1-trifluoro-6-hydroxyheptan-4-one (PubChem CID 134861057) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is 1,1,1-trifluoro-6-hydroxyheptan-4-one.

Molecular Properties

Compound Name1,1,1-trifluoro-6-hydroxyheptan-4-one
PubChem CID134861057
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Name1,1,1-trifluoro-6-hydroxyheptan-4-one
SMILESCC(O)CC(=O)CCC(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-5(11)4-6(12)2-3-7(8,9)10/h5,11H,2-4H2,1H3
InChIKeyHHAJKNTYEWMATJ-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

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Related Compounds

1,1,1-Trifluoro-2-hydroxyoctan-4-one
CID 19931527
1,1,1-Trifluoro-2-hydroxypentan-4-one
CID 3461667
2-Methyl-5-hydroxy-6,6,6-trifluoro-3-hexanone
CID 11063071
1,1,1-Trifluoro-2-hydroxy-5-methylheptan-4-one
CID 44248367
1,1,1-Trifluoro-5-hydroxyhexane-2,3-dione
CID 90940436
1,1,1-Trifluoro-4-hydroxypentan-2-one
CID 3461666
5-Hydroxy-6,6,6-trifluoro-3-hexanone
CID 10909978
(R)-4-Hydroxy-5,5,5-trifluoro-2-pentanone
CID 11744865
3,3-Difluoro-4-hydroxy-2-heptanone
CID 13172575
7,7,7-Trifluoro-6-hydroxyheptan-3-one
CID 13350497
1,1,1-Trifluoro-2-hydroxynonan-4-one
CID 19931539
2-Pentanone, 5,5-difluoro-4-hydroxy-
CID 45085503

Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-6-hydroxyheptan-4-one?
The IUPAC name of 1,1,1-trifluoro-6-hydroxyheptan-4-one (CID 134861057) is 1,1,1-trifluoro-6-hydroxyheptan-4-one.
What is the SMILES notation for 1,1,1-trifluoro-6-hydroxyheptan-4-one?
The canonical SMILES for 1,1,1-trifluoro-6-hydroxyheptan-4-one is CC(O)CC(=O)CCC(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-6-hydroxyheptan-4-one?
The InChIKey is HHAJKNTYEWMATJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-5(11)4-6(12)2-3-7(8,9)10/h5,11H,2-4H2,1H3.
What are the key properties of 1,1,1-trifluoro-6-hydroxyheptan-4-one?
1,1,1-trifluoro-6-hydroxyheptan-4-one 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 1,1,1-trifluoro-6-hydroxyheptan-4-one is sourced from PubChem (CID 134861057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).