5-(4-fluoro-4-methylcyclohexyl)hexan-2-one

C13H23FO — CID 166775882

IUPAC5-(4-fluoro-4-methylcyclohexyl)hexan-2-one
SMILESCC(=O)CCC(C)C1CCC(C)(F)CC1
InChIInChI=1S/C13H23FO/c1-10(4-5-11(2)15)12-6-8-13(3,14)9-7-12/h10,12H,4-9H2,1-3H3
InChIKeyBNTPXBZMZFKSNG-UHFFFAOYSA-N
MW214.32 g/mol
LogP3.91
Rot. Bonds4

About 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one

5-(4-fluoro-4-methylcyclohexyl)hexan-2-one (PubChem CID 166775882) has the molecular formula C13H23FO and a molecular weight of 214.32 g/mol. Its IUPAC name is 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one.

Molecular Properties

Compound Name5-(4-fluoro-4-methylcyclohexyl)hexan-2-one
PubChem CID166775882
Molecular FormulaC13H23FO
Molecular Weight214.32 g/mol
Exact Mass214.17
IUPAC Name5-(4-fluoro-4-methylcyclohexyl)hexan-2-one
SMILESCC(=O)CCC(C)C1CCC(C)(F)CC1
InChIInChI=1S/C13H23FO/c1-10(4-5-11(2)15)12-6-8-13(3,14)9-7-12/h10,12H,4-9H2,1-3H3
InChIKeyBNTPXBZMZFKSNG-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.32
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;2-(4-fluoro-4-methylcyclohexyl)acetamide
CID 145029599
5-(6-methyloxan-3-yl)hexan-2-one
CID 67600492
1-fluoro-1-methyl-3-propan-2-ylcyclopentane
CID 118410768
(4-fluoro-4-methylcyclohexyl)methanol
CID 84649094
4-(3,3-difluorocyclobutyl)butan-2-one
CID 130963893
4-[(2S)-but-3-en-2-yl]-1-fluoro-1-methylcyclohexane
CID 142543146
methyl 4-cyclohexylpentanoate
CID 174916606
4-[4-(2-methylpropyl)cyclohexyl]butan-2-one
CID 167520283
1-(4,4-difluorocyclohexyl)-4-methylpent-4-en-1-ol
CID 105127383
(5S)-5-hydroxyhexan-2-one
CID 11491928
5-cyclopentylhexanoic acid
CID 69016722
4-(5-oxohexan-2-yl)cyclohex-2-en-1-one
CID 123181960

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one?
The IUPAC name of 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one (CID 166775882) is 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one.
What is the SMILES notation for 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one?
The canonical SMILES for 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one is CC(=O)CCC(C)C1CCC(C)(F)CC1.
What is the InChIKey of 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one?
The InChIKey is BNTPXBZMZFKSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FO/c1-10(4-5-11(2)15)12-6-8-13(3,14)9-7-12/h10,12H,4-9H2,1-3H3.
What are the key properties of 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one?
5-(4-fluoro-4-methylcyclohexyl)hexan-2-one has a molecular weight of 214.32 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoro-4-methylcyclohexyl)hexan-2-one is sourced from PubChem (CID 166775882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).