2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide

C15H18F4N2O — CID 131942096

IUPAC2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F4N2O/c1-20-14(22)7-11-4-5-21(9-11)8-10-2-3-13(16)12(6-10)15(17,18)19/h2-3,6,11H,4-5,7-9H2,1H3,(H,20,22)
InChIKeyRFMYCWGOMCONBU-UHFFFAOYSA-N
MW318.31 g/mol
LogP2.80
Rot. Bonds4

About 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide

2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide (PubChem CID 131942096) has the molecular formula C15H18F4N2O and a molecular weight of 318.31 g/mol. Its IUPAC name is 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
PubChem CID131942096
Molecular FormulaC15H18F4N2O
Molecular Weight318.31 g/mol
Exact Mass318.14
IUPAC Name2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide
SMILESCNC(=O)CC1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F4N2O/c1-20-14(22)7-11-4-5-21(9-11)8-10-2-3-13(16)12(6-10)15(17,18)19/h2-3,6,11H,4-5,7-9H2,1H3,(H,20,22)
InChIKeyRFMYCWGOMCONBU-UHFFFAOYSA-N
XLogP2.80
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]ethanamine
CID 103975652
1-[(6R)-4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-6-hydroxy-1,4-diazepan-1-yl]ethanone
CID 97114705
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-methylpiperazine
CID 80505562
4-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylic acid
CID 67359778
1-[(4aR,8aR)-7-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-4a-hydroxy-3,4,5,6,8,8a-hexahydro-1H-2,7-naphthyridin-2-yl]ethanone
CID 72864299
N-[1-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methylamino]-1-oxopropan-2-yl]-4-fluoro-3-(trifluoromethyl)benzamide
CID 508771
5-cyclopropyl-2-fluoro-4-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methoxy]-N'-hydroxy-N'-methylsulfanylbenzohydrazide
CID 144850376
1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-propoxypiperidine
CID 134697243
(2S)-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylic acid
CID 122038870
6-chloro-N-[[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyridazin-3-amine
CID 91538789
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-4-yl]-N-methylacetamide
CID 91648633
N-[[1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]propan-1-amine
CID 62512867

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The IUPAC name of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide (CID 131942096) is 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The canonical SMILES for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide is CNC(=O)CC1CCN(Cc2ccc(F)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
The InChIKey is RFMYCWGOMCONBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F4N2O/c1-20-14(22)7-11-4-5-21(9-11)8-10-2-3-13(16)12(6-10)15(17,18)19/h2-3,6,11H,4-5,7-9H2,1H3,(H,20,22).
What are the key properties of 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide?
2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide has a molecular weight of 318.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 131942096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).