(2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine

C16H22F3NO — CID 58697322

IUPAC(2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine
SMILESCc1cc(OC[C@@H]2CCCN2C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-11(2)20-6-4-5-14(20)10-21-15-8-12(3)7-13(9-15)16(17,18)19/h7-9,11,14H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKeyWXTURSOCWRBJAS-AWEZNQCLSA-N
MW301.35 g/mol
LogP4.27
Rot. Bonds4

About (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine

(2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine (PubChem CID 58697322) has the molecular formula C16H22F3NO and a molecular weight of 301.35 g/mol. Its IUPAC name is (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine.

Molecular Properties

Compound Name(2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine
PubChem CID58697322
Molecular FormulaC16H22F3NO
Molecular Weight301.35 g/mol
Exact Mass301.17
IUPAC Name(2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine
SMILESCc1cc(OC[C@@H]2CCCN2C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H22F3NO/c1-11(2)20-6-4-5-14(20)10-21-15-8-12(3)7-13(9-15)16(17,18)19/h7-9,11,14H,4-6,10H2,1-3H3/t14-/m0/s1
InChIKeyWXTURSOCWRBJAS-AWEZNQCLSA-N
XLogP4.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine?
The IUPAC name of (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine (CID 58697322) is (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine.
What is the SMILES notation for (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine?
The canonical SMILES for (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine is Cc1cc(OC[C@@H]2CCCN2C(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine?
The InChIKey is WXTURSOCWRBJAS-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22F3NO/c1-11(2)20-6-4-5-14(20)10-21-15-8-12(3)7-13(9-15)16(17,18)19/h7-9,11,14H,4-6,10H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine?
(2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine has a molecular weight of 301.35 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-methyl-5-(trifluoromethyl)phenoxy]methyl]-1-propan-2-ylpyrrolidine is sourced from PubChem (CID 58697322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).