(3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine

C17H16F3NO — CID 71562718

IUPAC(3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine
SMILESFc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIInChI=1S/C17H16F3NO/c18-13-6-7-14(19)17(15(13)20)22-16(12-8-9-21-10-12)11-4-2-1-3-5-11/h1-7,12,16,21H,8-10H2/t12-,16-/m0/s1
InChIKeyDHKBDZKBBAEQNU-LRDDRELGSA-N
MW307.32 g/mol
LogP3.83
Rot. Bonds4

About (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine

(3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine (PubChem CID 71562718) has the molecular formula C17H16F3NO and a molecular weight of 307.32 g/mol. Its IUPAC name is (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine
PubChem CID71562718
Molecular FormulaC17H16F3NO
Molecular Weight307.32 g/mol
Exact Mass307.12
IUPAC Name(3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine
SMILESFc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F
InChIInChI=1S/C17H16F3NO/c18-13-6-7-14(19)17(15(13)20)22-16(12-8-9-21-10-12)11-4-2-1-3-5-11/h1-7,12,16,21H,8-10H2/t12-,16-/m0/s1
InChIKeyDHKBDZKBBAEQNU-LRDDRELGSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine (CID 71562718) is (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine is Fc1ccc(F)c(O[C@@H](c2ccccc2)[C@H]2CCNC2)c1F.
What is the InChIKey of (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine?
The InChIKey is DHKBDZKBBAEQNU-LRDDRELGSA-N. The full InChI is InChI=1S/C17H16F3NO/c18-13-6-7-14(19)17(15(13)20)22-16(12-8-9-21-10-12)11-4-2-1-3-5-11/h1-7,12,16,21H,8-10H2/t12-,16-/m0/s1.
What are the key properties of (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine?
(3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine has a molecular weight of 307.32 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(R)-phenyl-(2,3,6-trifluorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 71562718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).