1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one

C9H11F5O2 — CID 58995471

IUPAC1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C1(O)CCCCC1
InChIInChI=1S/C9H11F5O2/c10-8(11,6(15)9(12,13)14)7(16)4-2-1-3-5-7/h16H,1-5H2
InChIKeyYBVJJURQBGGUAX-UHFFFAOYSA-N
MW246.17 g/mol
LogP2.45
Rot. Bonds2

About 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one

1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one (PubChem CID 58995471) has the molecular formula C9H11F5O2 and a molecular weight of 246.17 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one.

Molecular Properties

Compound Name1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one
PubChem CID58995471
Molecular FormulaC9H11F5O2
Molecular Weight246.17 g/mol
Exact Mass246.07
IUPAC Name1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one
SMILESO=C(C(F)(F)F)C(F)(F)C1(O)CCCCC1
InChIInChI=1S/C9H11F5O2/c10-8(11,6(15)9(12,13)14)7(16)4-2-1-3-5-7/h16H,1-5H2
InChIKeyYBVJJURQBGGUAX-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoro-2-(1-hydroxycyclopentyl)acetic acid
CID 45098570
methyl 2,2-difluoro-2-(1-hydroxycyclopentyl)acetate
CID 131065671
methyl 4-hydroxy-4-(1,1,3,3,3-pentafluoro-2-oxopropyl)cyclohexane-1-carboxylate
CID 23108406
1-(trifluoromethyl)cyclopentan-1-ol
CID 23506080
1,1,1,3,3-pentafluoro-3-(6-hydroxy-3,4a,5,7,8,8a-hexahydro-2H-benzo[b][1,4]dioxin-6-yl)propan-2-one
CID 69364705
spiro[2.5]octane;2,2,2-trifluoroacetic acid
CID 68898433
1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate
CID 159795592
ethyl 2,2-difluoro-2-(1-hydroxycyclobutyl)acetate
CID 62396584
2-(1-hydroxycyclododecyl)-2-methylpropanoic acid
CID 12574141
1-tert-butylcyclooctan-1-ol
CID 12697683
1-(trifluoromethyl)cyclobutan-1-ol;hydrochloride
CID 153410019
cerium;1,1,1,3,3,3-hexafluoropropan-2-one
CID 90019366

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one?
The IUPAC name of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one (CID 58995471) is 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one.
What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one?
The canonical SMILES for 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one is O=C(C(F)(F)F)C(F)(F)C1(O)CCCCC1.
What is the InChIKey of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one?
The InChIKey is YBVJJURQBGGUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F5O2/c10-8(11,6(15)9(12,13)14)7(16)4-2-1-3-5-7/h16H,1-5H2.
What are the key properties of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one?
1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one has a molecular weight of 246.17 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one is sourced from PubChem (CID 58995471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).