cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one

C10H17FO — CID 11030299

IUPACcis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H](F)C1
InChIInChI=1S/C10H17FO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyFDEQGSUXDUOCAO-JGVFFNPUSA-N
MW172.24 g/mol
LogP2.74
Rot. Bonds

About cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one

cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one (PubChem CID 11030299) has the molecular formula C10H17FO and a molecular weight of 172.24 g/mol. Its IUPAC name is cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
PubChem CID11030299
Molecular FormulaC10H17FO
Molecular Weight172.24 g/mol
Exact Mass172.13
IUPAC Namecis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one
SMILESCC(C)(C)[C@H]1CCC(=O)[C@H](F)C1
InChIInChI=1S/C10H17FO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1
InChIKeyFDEQGSUXDUOCAO-JGVFFNPUSA-N
XLogP2.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.24
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(2R)-4-tert-butyl-2-fluorocyclohexan-1-one
CID 131115898
cis-(2S,4R)-4-tert-butyl-2-chlorocyclohexan-1-one
CID 641779
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
trans-(2S,6S)-4-tert-butyl-2,6-difluorocyclohexan-1-one
CID 10821509
cis-(2R,4S)-4-tert-butyl-2-methylsulfonylcyclohexan-1-one
CID 13054620
cis-(1S,5R)-5-tert-butyl-2-oxocyclohexane-1-carboxylic acid
CID 28744023
cis-(2S,4S)-4-tert-butyl-2-[(1R)-1-hydroxy-2-oxopropyl]cyclohexan-1-one
CID 132558132
cis-(2R,4S)-4-tert-butyl-2-[(dimethylamino)methyl]cyclohexan-1-one
CID 1249355
5-tert-butyl-2-methylcycloheptan-1-one
CID 73120802
4-tert-butylcyclohexan-1-one
CID 7392
4-tert-butyl-2-(cyclopentylmethyl)cyclohexan-1-one
CID 63399146
4-tert-butyl-2-[(2,6-difluorophenyl)methyl]cyclohexan-1-one
CID 114930703

Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one (CID 11030299) is cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one is CC(C)(C)[C@H]1CCC(=O)[C@H](F)C1.
What is the InChIKey of cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one?
The InChIKey is FDEQGSUXDUOCAO-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H17FO/c1-10(2,3)7-4-5-9(12)8(11)6-7/h7-8H,4-6H2,1-3H3/t7-,8+/m0/s1.
What are the key properties of cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one?
cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one has a molecular weight of 172.24 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-tert-butyl-2-fluorocyclohexan-1-one is sourced from PubChem (CID 11030299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).