(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone

C14H13ClF3NO2 — CID 138978545

IUPAC(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
SMILESC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1CO
InChIInChI=1S/C14H13ClF3NO2/c1-13(14(16,17)18)10(6-19-11(13)7-20)12(21)8-2-4-9(15)5-3-8/h2-6,11,19-20H,7H2,1H3/t11-,13+/m1/s1
InChIKeyJJJOGYRNIYMCOR-YPMHNXCESA-N
MW319.71 g/mol
LogP2.94
Rot. Bonds3

About (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone

(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone (PubChem CID 138978545) has the molecular formula C14H13ClF3NO2 and a molecular weight of 319.71 g/mol. Its IUPAC name is (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
PubChem CID138978545
Molecular FormulaC14H13ClF3NO2
Molecular Weight319.71 g/mol
Exact Mass319.06
IUPAC Name(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone
SMILESC[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1CO
InChIInChI=1S/C14H13ClF3NO2/c1-13(14(16,17)18)10(6-19-11(13)7-20)12(21)8-2-4-9(15)5-3-8/h2-6,11,19-20H,7H2,1H3/t11-,13+/m1/s1
InChIKeyJJJOGYRNIYMCOR-YPMHNXCESA-N
XLogP2.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.71
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone (CID 138978545) is (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone is C[C@]1(C(F)(F)F)C(C(=O)c2ccc(Cl)cc2)=CN[C@@H]1CO.
What is the InChIKey of (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
The InChIKey is JJJOGYRNIYMCOR-YPMHNXCESA-N. The full InChI is InChI=1S/C14H13ClF3NO2/c1-13(14(16,17)18)10(6-19-11(13)7-20)12(21)8-2-4-9(15)5-3-8/h2-6,11,19-20H,7H2,1H3/t11-,13+/m1/s1.
What are the key properties of (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone?
(4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone has a molecular weight of 319.71 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-methyl-3-(trifluoromethyl)-1,2-dihydropyrrol-4-yl]methanone is sourced from PubChem (CID 138978545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).