[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone

C15H17F4NO2 — CID 119052198

IUPAC[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone
SMILESCC1(C)C(C(F)(F)F)CCN1C(=O)c1ccc(CO)c(F)c1
InChIInChI=1S/C15H17F4NO2/c1-14(2)12(15(17,18)19)5-6-20(14)13(22)9-3-4-10(8-21)11(16)7-9/h3-4,7,12,21H,5-6,8H2,1-2H3
InChIKeyGNHDAEYFLFZEAC-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.12
Rot. Bonds2

About [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone

[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone (PubChem CID 119052198) has the molecular formula C15H17F4NO2 and a molecular weight of 319.30 g/mol. Its IUPAC name is [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone
PubChem CID119052198
Molecular FormulaC15H17F4NO2
Molecular Weight319.30 g/mol
Exact Mass319.12
IUPAC Name[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone
SMILESCC1(C)C(C(F)(F)F)CCN1C(=O)c1ccc(CO)c(F)c1
InChIInChI=1S/C15H17F4NO2/c1-14(2)12(15(17,18)19)5-6-20(14)13(22)9-3-4-10(8-21)11(16)7-9/h3-4,7,12,21H,5-6,8H2,1-2H3
InChIKeyGNHDAEYFLFZEAC-UHFFFAOYSA-N
XLogP3.12
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[(3R)-2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbonyl]phenyl]propane-1-sulfonamide
CID 124726991
[(4R)-3,3-dimethyl-4-(trifluoromethyl)piperidin-1-yl]-(3-fluoro-4-methoxyphenyl)methanone
CID 99795437
(3-amino-2,2-dimethylpyrrolidin-1-yl)-(3-fluoro-4-methoxyphenyl)methanone
CID 115275231
[3-fluoro-4-(2-hydroxy-2-methylpropyl)phenyl]-(4-methyl-4-phenylpiperidin-1-yl)methanone
CID 138473789
2,2-dimethyl-3-(trifluoromethyl)pyrrolidine-1-carbothioamide
CID 130507371
[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S,4S)-2-(4-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methanone
CID 129352119
[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129487546
(4-amino-3-fluorophenyl)-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methanone
CID 102882172
4-[(dimethylamino)methyl]-3-fluorobenzoic acid
CID 63068051
3-fluoro-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzoic acid
CID 63073186
(3,4-difluorophenyl)-(2,2,5-trimethylpiperazin-1-yl)methanone
CID 82247181
(4-amino-3,3-dimethylpiperidin-1-yl)-(3,4-difluorophenyl)methanone;hydrochloride
CID 120814455

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone?
The IUPAC name of [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone (CID 119052198) is [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone.
What is the SMILES notation for [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone?
The canonical SMILES for [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone is CC1(C)C(C(F)(F)F)CCN1C(=O)c1ccc(CO)c(F)c1.
What is the InChIKey of [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone?
The InChIKey is GNHDAEYFLFZEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4NO2/c1-14(2)12(15(17,18)19)5-6-20(14)13(22)9-3-4-10(8-21)11(16)7-9/h3-4,7,12,21H,5-6,8H2,1-2H3.
What are the key properties of [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone?
[2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone has a molecular weight of 319.30 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-3-(trifluoromethyl)pyrrolidin-1-yl]-[3-fluoro-4-(hydroxymethyl)phenyl]methanone is sourced from PubChem (CID 119052198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).