2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine

C13H14ClF4N — CID 107304175

IUPAC2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2F)C1CCl
InChIInChI=1S/C13H14ClF4N/c1-8-4-5-19(12(8)7-14)11-3-2-9(6-10(11)15)13(16,17)18/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyIGCAITOWPLBSGF-UHFFFAOYSA-N
MW295.71 g/mol
LogP4.30
Rot. Bonds2

About 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine

2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine (PubChem CID 107304175) has the molecular formula C13H14ClF4N and a molecular weight of 295.71 g/mol. Its IUPAC name is 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine
PubChem CID107304175
Molecular FormulaC13H14ClF4N
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC Name2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine
SMILESCC1CCN(c2ccc(C(F)(F)F)cc2F)C1CCl
InChIInChI=1S/C13H14ClF4N/c1-8-4-5-19(12(8)7-14)11-3-2-9(6-10(11)15)13(16,17)18/h2-3,6,8,12H,4-5,7H2,1H3
InChIKeyIGCAITOWPLBSGF-UHFFFAOYSA-N
XLogP4.30
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)pyridine
CID 102785855
2-(3-chloropropyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 107304083
3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304073
2-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzenecarbothioamide
CID 102781102
2-(bromomethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304128
[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 102787424
2-[1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-2-yl]-N-methylethanamine
CID 107303791
5-bromo-2-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]-3-(trifluoromethyl)pyridine
CID 106797166
3-ethyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107303833
4-[2-(chloromethyl)-3-methylpyrrolidin-1-yl]pyridine
CID 102785783
[(1R)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789803
[(1S)-1-[[2-[[(2S)-1-[2-fluoro-4-(trifluoromethyl)phenyl]azetidine-2-carbonyl]amino]acetyl]amino]-3-methylbutyl]boronic acid
CID 152789804

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine?
The IUPAC name of 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine (CID 107304175) is 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine.
What is the SMILES notation for 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine?
The canonical SMILES for 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine is CC1CCN(c2ccc(C(F)(F)F)cc2F)C1CCl.
What is the InChIKey of 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine?
The InChIKey is IGCAITOWPLBSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClF4N/c1-8-4-5-19(12(8)7-14)11-3-2-9(6-10(11)15)13(16,17)18/h2-3,6,8,12H,4-5,7H2,1H3.
What are the key properties of 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine?
2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine has a molecular weight of 295.71 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]-3-methylpyrrolidine is sourced from PubChem (CID 107304175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).