[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate

C22H32F2O2 — CID 164676063

IUPAC[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)CCCCc1ccccc1
InChIInChI=1S/C22H32F2O2/c1-16(2)19-13-12-17(3)15-20(19)26-21(25)22(23,24)14-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3/t17-,19+,20-/m1/s1
InChIKeySMLDODBXKRKYMR-YZGWKJHDSA-N
MW366.49 g/mol
LogP6.04
Rot. Bonds8

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate (PubChem CID 164676063) has the molecular formula C22H32F2O2 and a molecular weight of 366.49 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate.

Molecular Properties

Compound Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
PubChem CID164676063
Molecular FormulaC22H32F2O2
Molecular Weight366.49 g/mol
Exact Mass366.24
IUPAC Name[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate
SMILESCC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)CCCCc1ccccc1
InChIInChI=1S/C22H32F2O2/c1-16(2)19-13-12-17(3)15-20(19)26-21(25)22(23,24)14-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3/t17-,19+,20-/m1/s1
InChIKeySMLDODBXKRKYMR-YZGWKJHDSA-N
XLogP6.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.49
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate with MolForge

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Related Compounds

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (2R)-2-methyl-3-phenyl-2-trimethylsilylpropanoate
CID 14001581
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-3-oxo-3-phenylpropanoate
CID 162536847
[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2,2,2-trifluoroacetate
CID 26791163
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-cyano-4-phenylbutanoate
CID 11067402
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
[(1R,2S)-5-methyl-2-propan-2-ylcyclohexyl] 3-hydroxy-3-phenylbutanoate
CID 149190489
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-bromo-2-methylpropanoate
CID 172643840
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-[bis(benzenesulfonyl)-fluoromethyl]heptanoate
CID 135019282
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-dimethylpropanoate
CID 12738090
[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] (3R)-3-phenylbutanoate
CID 7053819
[2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]oxy-2-oxoethyl]-triphenylphosphanium
CID 98143975
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] (E)-3-phenylprop-2-enoate
CID 7053810

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate?
The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate (CID 164676063) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate.
What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate?
The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(F)(F)CCCCc1ccccc1.
What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate?
The InChIKey is SMLDODBXKRKYMR-YZGWKJHDSA-N. The full InChI is InChI=1S/C22H32F2O2/c1-16(2)19-13-12-17(3)15-20(19)26-21(25)22(23,24)14-8-7-11-18-9-5-4-6-10-18/h4-6,9-10,16-17,19-20H,7-8,11-15H2,1-3H3/t17-,19+,20-/m1/s1.
What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate?
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate has a molecular weight of 366.49 g/mol, XLogP of 6.04, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2,2-difluoro-6-phenylhexanoate is sourced from PubChem (CID 164676063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).