[(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

C16H18F5NO2 — CID 67352331

IUPAC[(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
SMILESC[C@@H](N[C@@H]1[C@@H](OC(=O)C(F)(F)F)CCCC1(F)F)c1ccccc1
InChIInChI=1S/C16H18F5NO2/c1-10(11-6-3-2-4-7-11)22-13-12(8-5-9-15(13,17)18)24-14(23)16(19,20)21/h2-4,6-7,10,12-13,22H,5,8-9H2,1H3/t10-,12+,13-/m1/s1
InChIKeyHSUUGLJNAABUMM-KGYLQXTDSA-N
MW351.32 g/mol
LogP4.00
Rot. Bonds4

About [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate

[(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (PubChem CID 67352331) has the molecular formula C16H18F5NO2 and a molecular weight of 351.32 g/mol. Its IUPAC name is [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
PubChem CID67352331
Molecular FormulaC16H18F5NO2
Molecular Weight351.32 g/mol
Exact Mass351.13
IUPAC Name[(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate
SMILESC[C@@H](N[C@@H]1[C@@H](OC(=O)C(F)(F)F)CCCC1(F)F)c1ccccc1
InChIInChI=1S/C16H18F5NO2/c1-10(11-6-3-2-4-7-11)22-13-12(8-5-9-15(13,17)18)24-14(23)16(19,20)21/h2-4,6-7,10,12-13,22H,5,8-9H2,1H3/t10-,12+,13-/m1/s1
InChIKeyHSUUGLJNAABUMM-KGYLQXTDSA-N
XLogP4.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.32
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate (CID 67352331) is [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is C[C@@H](N[C@@H]1[C@@H](OC(=O)C(F)(F)F)CCCC1(F)F)c1ccccc1.
What is the InChIKey of [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
The InChIKey is HSUUGLJNAABUMM-KGYLQXTDSA-N. The full InChI is InChI=1S/C16H18F5NO2/c1-10(11-6-3-2-4-7-11)22-13-12(8-5-9-15(13,17)18)24-14(23)16(19,20)21/h2-4,6-7,10,12-13,22H,5,8-9H2,1H3/t10-,12+,13-/m1/s1.
What are the key properties of [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate?
[(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate has a molecular weight of 351.32 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-3,3-difluoro-2-[[(1R)-1-phenylethyl]amino]cyclohexyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67352331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).