(3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine

C17H21ClF3NO2 — CID 66848904

IUPAC(3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine
SMILESFC(F)(F)c1c(Cl)cccc1O[C@H](C1CCOCC1)[C@@H]1CCNC1
InChIInChI=1S/C17H21ClF3NO2/c18-13-2-1-3-14(15(13)17(19,20)21)24-16(12-4-7-22-10-12)11-5-8-23-9-6-11/h1-3,11-12,16,22H,4-10H2/t12-,16-/m1/s1
InChIKeySPVNVPKKNRWFMX-MLGOLLRUSA-N
MW363.81 g/mol
LogP4.14
Rot. Bonds4

About (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine

(3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine (PubChem CID 66848904) has the molecular formula C17H21ClF3NO2 and a molecular weight of 363.81 g/mol. Its IUPAC name is (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine.

Molecular Properties

Compound Name(3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine
PubChem CID66848904
Molecular FormulaC17H21ClF3NO2
Molecular Weight363.81 g/mol
Exact Mass363.12
IUPAC Name(3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine
SMILESFC(F)(F)c1c(Cl)cccc1O[C@H](C1CCOCC1)[C@@H]1CCNC1
InChIInChI=1S/C17H21ClF3NO2/c18-13-2-1-3-14(15(13)17(19,20)21)24-16(12-4-7-22-10-12)11-5-8-23-9-6-11/h1-3,11-12,16,22H,4-10H2/t12-,16-/m1/s1
InChIKeySPVNVPKKNRWFMX-MLGOLLRUSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.81
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-[(S)-(2-chlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66859425
(3R)-3-[(R)-(2,6-dichlorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66860705
3-[(S)-oxan-4-yl-[4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 66859831
(3R)-3-[(1S)-1-[3-chloro-2-(trifluoromethyl)phenoxy]butyl]pyrrolidine
CID 66892340
(3S)-3-[(R)-(2-chlorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66890173
3-[(3-chloro-2-methylphenoxy)-cyclopropylmethyl]pyrrolidine
CID 76656768
3-[(R)-(3-fluorophenoxy)-(oxan-4-yl)methyl]pyrrolidine
CID 66849048
(3S)-3-[(R)-(4-chloro-2,3-difluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66892080
3-[(1S)-1-(2,3-dichlorophenoxy)-2-methylsulfanylethyl]pyrrolidine
CID 66848829
(3R)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66848895
(3S)-3-[(3-chloro-4-fluorophenoxy)-cyclopropylmethyl]pyrrolidine
CID 66889324
(3S)-3-[cyclohexyl-(2-nitrophenoxy)methyl]pyrrolidine
CID 66890273

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine?
The IUPAC name of (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine (CID 66848904) is (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine.
What is the SMILES notation for (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine?
The canonical SMILES for (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine is FC(F)(F)c1c(Cl)cccc1O[C@H](C1CCOCC1)[C@@H]1CCNC1.
What is the InChIKey of (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine?
The InChIKey is SPVNVPKKNRWFMX-MLGOLLRUSA-N. The full InChI is InChI=1S/C17H21ClF3NO2/c18-13-2-1-3-14(15(13)17(19,20)21)24-16(12-4-7-22-10-12)11-5-8-23-9-6-11/h1-3,11-12,16,22H,4-10H2/t12-,16-/m1/s1.
What are the key properties of (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine?
(3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine has a molecular weight of 363.81 g/mol, XLogP of 4.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(R)-[3-chloro-2-(trifluoromethyl)phenoxy]-(oxan-4-yl)methyl]pyrrolidine is sourced from PubChem (CID 66848904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).