(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine

C19H20F3NO — CID 166650412

IUPAC(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
SMILESCc1ccc(N2C[C@@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2C)cc1
InChIInChI=1S/C19H20F3NO/c1-13-3-7-16(8-4-13)23-12-18(11-14(23)2)24-17-9-5-15(6-10-17)19(20,21)22/h3-10,14,18H,11-12H2,1-2H3/t14-,18+/m1/s1
InChIKeyDDWYWQVCZISQJX-KDOFPFPSSA-N
MW335.37 g/mol
LogP5.06
Rot. Bonds3

About (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine

(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine (PubChem CID 166650412) has the molecular formula C19H20F3NO and a molecular weight of 335.37 g/mol. Its IUPAC name is (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine.

Molecular Properties

Compound Name(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
PubChem CID166650412
Molecular FormulaC19H20F3NO
Molecular Weight335.37 g/mol
Exact Mass335.15
IUPAC Name(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine
SMILESCc1ccc(N2C[C@@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2C)cc1
InChIInChI=1S/C19H20F3NO/c1-13-3-7-16(8-4-13)23-12-18(11-14(23)2)24-17-9-5-15(6-10-17)19(20,21)22/h3-10,14,18H,11-12H2,1-2H3/t14-,18+/m1/s1
InChIKeyDDWYWQVCZISQJX-KDOFPFPSSA-N
XLogP5.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.37
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2S,4R)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoate
CID 156774572
4-[(2S,4R)-2-(methoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774568
4-[(2S)-2-(ethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774739
4-[(2S,4R)-2-(2,2,2-trifluoroethoxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzonitrile
CID 156774698
(2S)-2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 70804072
2,5-dimethyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 11565121
1-methyl-4-(trifluoromethyl)benzene bromide
CID 158317252
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylate
CID 156773924
5-cyclopropyl-2-methyl-1-[4-(trifluoromethyl)phenyl]piperazine
CID 64932560
2-methyl-1-[4-(trifluoromethyl)phenyl]piperazine;hydrochloride
CID 69041767
2-(chloromethyl)-5-methyl-4-[4-(trifluoromethyl)phenyl]morpholine
CID 81210098
4-[4-(trifluoromethyl)phenoxy]cyclohexan-1-amine
CID 18460866

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
The IUPAC name of (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine (CID 166650412) is (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine.
What is the SMILES notation for (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
The canonical SMILES for (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine is Cc1ccc(N2C[C@@H](Oc3ccc(C(F)(F)F)cc3)C[C@H]2C)cc1.
What is the InChIKey of (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
The InChIKey is DDWYWQVCZISQJX-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H20F3NO/c1-13-3-7-16(8-4-13)23-12-18(11-14(23)2)24-17-9-5-15(6-10-17)19(20,21)22/h3-10,14,18H,11-12H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine?
(2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine has a molecular weight of 335.37 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-methyl-1-(4-methylphenyl)-4-[4-(trifluoromethyl)phenoxy]pyrrolidine is sourced from PubChem (CID 166650412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).