2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone

C14H22F2O2 — CID 114241894

IUPAC2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone
SMILESCC1COCCC1C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H22F2O2/c1-10-9-18-6-4-12(10)13(17)7-11-3-2-5-14(15,16)8-11/h10-12H,2-9H2,1H3
InChIKeyGJISRADQYRCTRX-UHFFFAOYSA-N
MW260.32 g/mol
LogP3.44
Rot. Bonds3

About 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone

2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone (PubChem CID 114241894) has the molecular formula C14H22F2O2 and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone.

Molecular Properties

Compound Name2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone
PubChem CID114241894
Molecular FormulaC14H22F2O2
Molecular Weight260.32 g/mol
Exact Mass260.16
IUPAC Name2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone
SMILESCC1COCCC1C(=O)CC1CCCC(F)(F)C1
InChIInChI=1S/C14H22F2O2/c1-10-9-18-6-4-12(10)13(17)7-11-3-2-5-14(15,16)8-11/h10-12H,2-9H2,1H3
InChIKeyGJISRADQYRCTRX-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,3-difluorocyclohexyl)-1-(4-ethylcyclohexyl)ethanone
CID 114224600
N-[(3,3-difluorocyclohexyl)methyl]-1-(oxan-4-yl)methanamine
CID 114223826
3-methyl-1-(3-methyloxan-4-yl)but-3-en-1-one
CID 130491993
1-[(3,3-difluorocyclohexyl)methyl]-2,3-dimethylcyclohexan-1-ol
CID 114224493
2-[(3,3-difluorocyclohexyl)methylamino]-N,N-diethylacetamide
CID 114223910
1-(3,3-difluorocyclohexyl)-N-[(2-methyloxolan-3-yl)methyl]methanamine
CID 114223968
4-(tert-butylamino)-1-(3,3-difluorocyclohexyl)butan-2-one
CID 114225545
1-cyclohexyl-3-(3,3-difluorocyclohexyl)-1-hydroxypropan-2-one
CID 114224662
1-(3-methyloxan-4-yl)-2-(4-propan-2-ylphenyl)ethanone
CID 114241844
1-[(3-methyloxane-4-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 114240909
(3R)-1,1-difluoro-3-(2-methylpropyl)cyclohexane
CID 121406277
N-[(3,3-difluorocyclohexyl)methyl]-2-methyl-2-methylsulfonylpropan-1-amine
CID 114223863

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone?
The IUPAC name of 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone (CID 114241894) is 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone.
What is the SMILES notation for 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone?
The canonical SMILES for 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone is CC1COCCC1C(=O)CC1CCCC(F)(F)C1.
What is the InChIKey of 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone?
The InChIKey is GJISRADQYRCTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2O2/c1-10-9-18-6-4-12(10)13(17)7-11-3-2-5-14(15,16)8-11/h10-12H,2-9H2,1H3.
What are the key properties of 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone?
2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone has a molecular weight of 260.32 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclohexyl)-1-(3-methyloxan-4-yl)ethanone is sourced from PubChem (CID 114241894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).