cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

C16H20F3NO2 — CID 169100269

IUPACcis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCCN[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O
InChIInChI=1S/C16H20F3NO2/c1-3-20-15(10-4-9-14(2,22)13(15)21)11-5-7-12(8-6-11)16(17,18)19/h5-8,20,22H,3-4,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyVJIHKJFDLNBKAC-LSDHHAIUSA-N
MW315.33 g/mol
LogP3.01
Rot. Bonds3

About cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one

cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (PubChem CID 169100269) has the molecular formula C16H20F3NO2 and a molecular weight of 315.33 g/mol. Its IUPAC name is cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
PubChem CID169100269
Molecular FormulaC16H20F3NO2
Molecular Weight315.33 g/mol
Exact Mass315.14
IUPAC Namecis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one
SMILESCCN[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O
InChIInChI=1S/C16H20F3NO2/c1-3-20-15(10-4-9-14(2,22)13(15)21)11-5-7-12(8-6-11)16(17,18)19/h5-8,20,22H,3-4,9-10H2,1-2H3/t14-,15+/m0/s1
InChIKeyVJIHKJFDLNBKAC-LSDHHAIUSA-N
XLogP3.01
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The IUPAC name of cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one (CID 169100269) is cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one.
What is the SMILES notation for cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The canonical SMILES for cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is CCN[C@@]1(c2ccc(C(F)(F)F)cc2)CCC[C@](C)(O)C1=O.
What is the InChIKey of cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
The InChIKey is VJIHKJFDLNBKAC-LSDHHAIUSA-N. The full InChI is InChI=1S/C16H20F3NO2/c1-3-20-15(10-4-9-14(2,22)13(15)21)11-5-7-12(8-6-11)16(17,18)19/h5-8,20,22H,3-4,9-10H2,1-2H3/t14-,15+/m0/s1.
What are the key properties of cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one?
cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one has a molecular weight of 315.33 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,6S)-2-(ethylamino)-6-hydroxy-6-methyl-2-[4-(trifluoromethyl)phenyl]cyclohexan-1-one is sourced from PubChem (CID 169100269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).