4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one

C10H15F3O2 — CID 103449665

IUPAC4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1(O)CCCCC1
InChIInChI=1S/C10H15F3O2/c11-10(12,13)7-4-8(14)9(15)5-2-1-3-6-9/h15H,1-7H2
InChIKeyXUTKLNFOMKTTNZ-UHFFFAOYSA-N
MW224.22 g/mol
LogP2.59
Rot. Bonds3

About 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one

4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one (PubChem CID 103449665) has the molecular formula C10H15F3O2 and a molecular weight of 224.22 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one
PubChem CID103449665
Molecular FormulaC10H15F3O2
Molecular Weight224.22 g/mol
Exact Mass224.10
IUPAC Name4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one
SMILESO=C(CCC(F)(F)F)C1(O)CCCCC1
InChIInChI=1S/C10H15F3O2/c11-10(12,13)7-4-8(14)9(15)5-2-1-3-6-9/h15H,1-7H2
InChIKeyXUTKLNFOMKTTNZ-UHFFFAOYSA-N
XLogP2.59
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-Acetylcyclohexanol
CID 70745
2-Ethyl-2-hydroxycyclohexan-1-one
CID 12395952
4-Hydroxy-4-(trifluoromethyl)cyclohexan-1-one
CID 20035142
1-(4,4-Difluoro-1-hydroxycyclohexyl)ethan-1-one
CID 89694410
3-(4,4-Difluorocyclohexyl)-2-oxopropanoic acid
CID 165861060
1-(1-Hydroxycyclohexyl)butan-1-one
CID 13115545
2-Acetyl-2-hydroxycyclohexanon
CID 86186161
4-Hydroxy-4-(2-oxo-1,1,3,3,3-pentafluoropropyl)cyclohexanone
CID 23108395
1,1,1,3,3-Pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one
CID 58995471
1,1,1-Trifluoro-2-hydroxy-2-methyldodecan-3-one
CID 88425378
1,1,1-Trifluoro-2-hydroxy-2-methyltridecan-3-one
CID 88425386
1,1,1-Trifluoro-2-hydroxy-2-methyltetradecan-3-one
CID 88425620

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one (CID 103449665) is 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one is O=C(CCC(F)(F)F)C1(O)CCCCC1.
What is the InChIKey of 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one?
The InChIKey is XUTKLNFOMKTTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O2/c11-10(12,13)7-4-8(14)9(15)5-2-1-3-6-9/h15H,1-7H2.
What are the key properties of 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one?
4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one has a molecular weight of 224.22 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-(1-hydroxycyclohexyl)butan-1-one is sourced from PubChem (CID 103449665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).