(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine

C12H14F3N — CID 66519102

IUPAC(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine
SMILESCc1ccc([C@@H]2CCCN2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-8-4-5-9(11-3-2-6-16-11)7-10(8)12(13,14)15/h4-5,7,11,16H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyZJRLLSZCAKCIQZ-NSHDSACASA-N
MW229.25 g/mol
LogP3.44
Rot. Bonds1

About (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine

(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine (PubChem CID 66519102) has the molecular formula C12H14F3N and a molecular weight of 229.25 g/mol. Its IUPAC name is (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine
PubChem CID66519102
Molecular FormulaC12H14F3N
Molecular Weight229.25 g/mol
Exact Mass229.11
IUPAC Name(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine
SMILESCc1ccc([C@@H]2CCCN2)cc1C(F)(F)F
InChIInChI=1S/C12H14F3N/c1-8-4-5-9(11-3-2-6-16-11)7-10(8)12(13,14)15/h4-5,7,11,16H,2-3,6H2,1H3/t11-/m0/s1
InChIKeyZJRLLSZCAKCIQZ-NSHDSACASA-N
XLogP3.44
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine?
The IUPAC name of (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine (CID 66519102) is (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine.
What is the SMILES notation for (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine?
The canonical SMILES for (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine is Cc1ccc([C@@H]2CCCN2)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine?
The InChIKey is ZJRLLSZCAKCIQZ-NSHDSACASA-N. The full InChI is InChI=1S/C12H14F3N/c1-8-4-5-9(11-3-2-6-16-11)7-10(8)12(13,14)15/h4-5,7,11,16H,2-3,6H2,1H3/t11-/m0/s1.
What are the key properties of (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine?
(2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine has a molecular weight of 229.25 g/mol, XLogP of 3.44, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 66519102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).