3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine

C12H13F4N — CID 115351224

IUPAC3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
SMILESCC1NCCC1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N/c1-7-11(2-3-17-7)8-4-9(12(14,15)16)6-10(13)5-8/h4-7,11,17H,2-3H2,1H3
InChIKeyJYIXOHRSYZMBHO-UHFFFAOYSA-N
MW247.23 g/mol
LogP3.31
Rot. Bonds1

About 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine

3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine (PubChem CID 115351224) has the molecular formula C12H13F4N and a molecular weight of 247.23 g/mol. Its IUPAC name is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine.

Molecular Properties

Compound Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
PubChem CID115351224
Molecular FormulaC12H13F4N
Molecular Weight247.23 g/mol
Exact Mass247.10
IUPAC Name3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine
SMILESCC1NCCC1c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H13F4N/c1-7-11(2-3-17-7)8-4-9(12(14,15)16)6-10(13)5-8/h4-7,11,17H,2-3H2,1H3
InChIKeyJYIXOHRSYZMBHO-UHFFFAOYSA-N
XLogP3.31
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.23
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-2-[3-fluoro-5-(trifluoromethyl)phenyl]azetidine;hydrochloride
CID 171196840
trans-(1S,2R)-2-[3-fluoro-5-(trifluoromethyl)phenyl]cyclopropan-1-amine
CID 171921160
6-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dimethylmorpholine
CID 115351325
(4S)-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 126691968
3-(3,5-difluorophenyl)-2-ethylpyrrolidine
CID 106531961
3-(2,4-difluorophenyl)-2-methylpyrrolidine
CID 62354967
1-methyl-2-(2-methylpyrrolidin-3-yl)-5-(trifluoromethyl)benzimidazole
CID 81455525
2-(2-methylpropyl)-3-[3-(trifluoromethyl)phenyl]pyrrolidine
CID 62763612
2-[3-fluoro-5-(trifluoromethyl)phenyl]-4,4-dimethyl-1,3-thiazolidine
CID 115351231
3-fluoro-N-(2-methylpiperidin-4-yl)-5-(trifluoromethyl)benzamide
CID 120598564
1-[3-fluoro-5-(trifluoromethyl)phenyl]-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 145232895
(2S)-2-[3-bromo-5-(trifluoromethyl)phenyl]azetidine
CID 131505510

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
The IUPAC name of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine (CID 115351224) is 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine.
What is the SMILES notation for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
The canonical SMILES for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine is CC1NCCC1c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
The InChIKey is JYIXOHRSYZMBHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F4N/c1-7-11(2-3-17-7)8-4-9(12(14,15)16)6-10(13)5-8/h4-7,11,17H,2-3H2,1H3.
What are the key properties of 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine?
3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine has a molecular weight of 247.23 g/mol, XLogP of 3.31, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-(trifluoromethyl)phenyl]-2-methylpyrrolidine is sourced from PubChem (CID 115351224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).