2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C14H14Cl2F3NO3 — CID 124735443

IUPAC2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CC[C@H](C(F)(F)F)[C@H]1CO
InChIInChI=1S/C14H14Cl2F3NO3/c15-10-2-1-8(5-11(10)16)23-7-13(22)20-4-3-9(12(20)6-21)14(17,18)19/h1-2,5,9,12,21H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyNPWPIOCYMAJWOI-JOYOIKCWSA-N
MW372.17 g/mol
LogP3.14
Rot. Bonds4

About 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 124735443) has the molecular formula C14H14Cl2F3NO3 and a molecular weight of 372.17 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID124735443
Molecular FormulaC14H14Cl2F3NO3
Molecular Weight372.17 g/mol
Exact Mass371.03
IUPAC Name2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Cl)c(Cl)c1)N1CC[C@H](C(F)(F)F)[C@H]1CO
InChIInChI=1S/C14H14Cl2F3NO3/c15-10-2-1-8(5-11(10)16)23-7-13(22)20-4-3-9(12(20)6-21)14(17,18)19/h1-2,5,9,12,21H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyNPWPIOCYMAJWOI-JOYOIKCWSA-N
XLogP3.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.17
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone with MolForge

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Related Compounds

2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-one
CID 39425848
(3R)-1-[2-(3,4-dichlorophenoxy)acetyl]piperidine-3-carboxylic acid
CID 81126899
1-[1-[2-(3,4-dichlorophenoxy)acetyl]piperidin-4-yl]pyrrolidin-2-one
CID 154747804
2-(3,4-dichlorophenoxy)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55598057
2-(3,4-dichlorophenoxy)-1-[4-(ethylaminomethyl)piperidin-1-yl]ethanone;hydrochloride
CID 119645223
3-[2-(3,4-dichlorophenoxy)acetyl]-1,3-thiazolidine-4-carboxylic acid
CID 43359414
2-(3,4-dichlorophenoxy)-1-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 124612707
2-(3,4-dichlorophenoxy)-1-(4-propan-2-ylsulfonylpiperidin-1-yl)ethanone
CID 176667713
5-[2-(azetidin-1-yl)-2-oxoethoxy]-2-chlorobenzoic acid
CID 106500805
1-[4-[(benzylamino)methyl]piperidin-1-yl]-2-(3,4-dichlorophenoxy)ethanone
CID 138623889
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 124735443) is 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(Cl)c(Cl)c1)N1CC[C@H](C(F)(F)F)[C@H]1CO.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is NPWPIOCYMAJWOI-JOYOIKCWSA-N. The full InChI is InChI=1S/C14H14Cl2F3NO3/c15-10-2-1-8(5-11(10)16)23-7-13(22)20-4-3-9(12(20)6-21)14(17,18)19/h1-2,5,9,12,21H,3-4,6-7H2/t9-,12+/m0/s1.
What are the key properties of 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 372.17 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-1-[(2S,3S)-2-(hydroxymethyl)-3-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 124735443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).