[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone

C14H19F6NO2 — CID 99700835

IUPAC[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C([C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C14H19F6NO2/c15-13(16,17)9-4-1-3-8(7-9)12(23)21-6-2-5-10(21)11(22)14(18,19)20/h8-11,22H,1-7H2/t8-,9+,10-,11+/m1/s1
InChIKeyDLHMFSQPLBBUGH-YTWAJWBKSA-N
MW347.30 g/mol
LogP3.27
Rot. Bonds2

About [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone

[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 99700835) has the molecular formula C14H19F6NO2 and a molecular weight of 347.30 g/mol. Its IUPAC name is [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
PubChem CID99700835
Molecular FormulaC14H19F6NO2
Molecular Weight347.30 g/mol
Exact Mass347.13
IUPAC Name[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C([C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C14H19F6NO2/c15-13(16,17)9-4-1-3-8(7-9)12(23)21-6-2-5-10(21)11(22)14(18,19)20/h8-11,22H,1-7H2/t8-,9+,10-,11+/m1/s1
InChIKeyDLHMFSQPLBBUGH-YTWAJWBKSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone (CID 99700835) is [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone is O=C([C@@H]1CCC[C@H](C(F)(F)F)C1)N1CCC[C@@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is DLHMFSQPLBBUGH-YTWAJWBKSA-N. The full InChI is InChI=1S/C14H19F6NO2/c15-13(16,17)9-4-1-3-8(7-9)12(23)21-6-2-5-10(21)11(22)14(18,19)20/h8-11,22H,1-7H2/t8-,9+,10-,11+/m1/s1.
What are the key properties of [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone?
[(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 347.30 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]pyrrolidin-1-yl]-[(1R,3S)-3-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 99700835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).