(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine

C12H14F3N — CID 124575827

IUPAC(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
SMILESC[C@@]1(Cc2cc(F)c(F)c(F)c2)CCCN1
InChIInChI=1S/C12H14F3N/c1-12(3-2-4-16-12)7-8-5-9(13)11(15)10(14)6-8/h5-6,16H,2-4,7H2,1H3/t12-/m0/s1
InChIKeyFWYODGUFVULODX-LBPRGKRZSA-N
MW229.24 g/mol
LogP2.79
Rot. Bonds2

About (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine

(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine (PubChem CID 124575827) has the molecular formula C12H14F3N and a molecular weight of 229.24 g/mol. Its IUPAC name is (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine.

Molecular Properties

Compound Name(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
PubChem CID124575827
Molecular FormulaC12H14F3N
Molecular Weight229.24 g/mol
Exact Mass229.11
IUPAC Name(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine
SMILESC[C@@]1(Cc2cc(F)c(F)c(F)c2)CCCN1
InChIInChI=1S/C12H14F3N/c1-12(3-2-4-16-12)7-8-5-9(13)11(15)10(14)6-8/h5-6,16H,2-4,7H2,1H3/t12-/m0/s1
InChIKeyFWYODGUFVULODX-LBPRGKRZSA-N
XLogP2.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine?
The IUPAC name of (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine (CID 124575827) is (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine.
What is the SMILES notation for (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine?
The canonical SMILES for (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine is C[C@@]1(Cc2cc(F)c(F)c(F)c2)CCCN1.
What is the InChIKey of (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine?
The InChIKey is FWYODGUFVULODX-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H14F3N/c1-12(3-2-4-16-12)7-8-5-9(13)11(15)10(14)6-8/h5-6,16H,2-4,7H2,1H3/t12-/m0/s1.
What are the key properties of (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine?
(2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine has a molecular weight of 229.24 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-[(3,4,5-trifluorophenyl)methyl]pyrrolidine is sourced from PubChem (CID 124575827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).