trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one

C10H16F2O — CID 10821509

IUPACtrans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one
SMILESCC(C)(C)C1C[C@H](F)C(=O)[C@@H](F)C1
InChIInChI=1S/C10H16F2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyRBJQPMRPCDOAHM-YUMQZZPRSA-N
MW190.23 g/mol
LogP2.69
Rot. Bonds

About trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one

trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one (PubChem CID 10821509) has the molecular formula C10H16F2O and a molecular weight of 190.23 g/mol. Its IUPAC name is trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one
PubChem CID10821509
Molecular FormulaC10H16F2O
Molecular Weight190.23 g/mol
Exact Mass190.12
IUPAC Nametrans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one
SMILESCC(C)(C)C1C[C@H](F)C(=O)[C@@H](F)C1
InChIInChI=1S/C10H16F2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1
InChIKeyRBJQPMRPCDOAHM-YUMQZZPRSA-N
XLogP2.69
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.23
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 11030299
(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
2,4,6-tritert-butylcyclohexan-1-one
CID 12772252
trans-(2R,6R)-4-tert-butyl-2,6-dimethylcyclohexan-1-one
CID 102330787
4-tert-butyl-1-fluoro-2-methylcyclopentane
CID 170179064
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
1,5-ditert-butyl-3-fluoropyrrolidin-2-one
CID 118330057
methyl 7-tert-butyl-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 56689736
4-tert-butylcyclohexan-1-one
CID 7392
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
3-tert-butylbicyclo[3.2.1]octane
CID 21352039
1-tert-butyl-3-[(3-tert-butylcyclobutyl)methyl]cyclobutane
CID 59391818

Frequently Asked Questions

What is the IUPAC name of trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one?
The IUPAC name of trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one (CID 10821509) is trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one.
What is the SMILES notation for trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one?
The canonical SMILES for trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one is CC(C)(C)C1C[C@H](F)C(=O)[C@@H](F)C1.
What is the InChIKey of trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one?
The InChIKey is RBJQPMRPCDOAHM-YUMQZZPRSA-N. The full InChI is InChI=1S/C10H16F2O/c1-10(2,3)6-4-7(11)9(13)8(12)5-6/h6-8H,4-5H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one?
trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one has a molecular weight of 190.23 g/mol, XLogP of 2.69, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one is sourced from PubChem (CID 10821509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).