[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone

C13H20F3NO2 — CID 66962034

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCC[C@H]1CO
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)10-5-3-9(4-6-10)12(19)17-7-1-2-11(17)8-18/h9-11,18H,1-8H2/t9?,10?,11-/m0/s1
InChIKeyUJWVHGGMORRRCD-ILDUYXDCSA-N
MW279.30 g/mol
LogP2.34
Rot. Bonds2

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 66962034) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
PubChem CID66962034
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone
SMILESO=C(C1CCC(C(F)(F)F)CC1)N1CCC[C@H]1CO
InChIInChI=1S/C13H20F3NO2/c14-13(15,16)10-5-3-9(4-6-10)12(19)17-7-1-2-11(17)8-18/h9-11,18H,1-8H2/t9?,10?,11-/m0/s1
InChIKeyUJWVHGGMORRRCD-ILDUYXDCSA-N
XLogP2.34
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone (CID 66962034) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone is O=C(C1CCC(C(F)(F)F)CC1)N1CCC[C@H]1CO.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is UJWVHGGMORRRCD-ILDUYXDCSA-N. The full InChI is InChI=1S/C13H20F3NO2/c14-13(15,16)10-5-3-9(4-6-10)12(19)17-7-1-2-11(17)8-18/h9-11,18H,1-8H2/t9?,10?,11-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 279.30 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 66962034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).