(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine

C14H18F3NO — CID 66892006

IUPAC(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine
SMILESCCC[C@@H](Oc1ccc(F)c(F)c1F)[C@H]1CCNC1
InChIInChI=1S/C14H18F3NO/c1-2-3-11(9-6-7-18-8-9)19-12-5-4-10(15)13(16)14(12)17/h4-5,9,11,18H,2-3,6-8H2,1H3/t9-,11+/m0/s1
InChIKeyQNIBRBVWHUIJBE-GXSJLCMTSA-N
MW273.30 g/mol
LogP3.26
Rot. Bonds5

About (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine

(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine (PubChem CID 66892006) has the molecular formula C14H18F3NO and a molecular weight of 273.30 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine
PubChem CID66892006
Molecular FormulaC14H18F3NO
Molecular Weight273.30 g/mol
Exact Mass273.13
IUPAC Name(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine
SMILESCCC[C@@H](Oc1ccc(F)c(F)c1F)[C@H]1CCNC1
InChIInChI=1S/C14H18F3NO/c1-2-3-11(9-6-7-18-8-9)19-12-5-4-10(15)13(16)14(12)17/h4-5,9,11,18H,2-3,6-8H2,1H3/t9-,11+/m0/s1
InChIKeyQNIBRBVWHUIJBE-GXSJLCMTSA-N
XLogP3.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.30
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine?
The IUPAC name of (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine (CID 66892006) is (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine is CCC[C@@H](Oc1ccc(F)c(F)c1F)[C@H]1CCNC1.
What is the InChIKey of (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine?
The InChIKey is QNIBRBVWHUIJBE-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H18F3NO/c1-2-3-11(9-6-7-18-8-9)19-12-5-4-10(15)13(16)14(12)17/h4-5,9,11,18H,2-3,6-8H2,1H3/t9-,11+/m0/s1.
What are the key properties of (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine?
(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine has a molecular weight of 273.30 g/mol, XLogP of 3.26, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine is sourced from PubChem (CID 66892006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).