(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine

C11H12Cl3NO — CID 86320986

IUPAC(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
SMILESClc1cc(Cl)c(OC[C@H]2CCNC2)cc1Cl
InChIInChI=1S/C11H12Cl3NO/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7/h3-4,7,15H,1-2,5-6H2/t7-/m0/s1
InChIKeyYKMNRGDEMOIOLL-ZETCQYMHSA-N
MW280.58 g/mol
LogP3.64
Rot. Bonds3

About (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine

(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine (PubChem CID 86320986) has the molecular formula C11H12Cl3NO and a molecular weight of 280.58 g/mol. Its IUPAC name is (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
PubChem CID86320986
Molecular FormulaC11H12Cl3NO
Molecular Weight280.58 g/mol
Exact Mass279.00
IUPAC Name(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine
SMILESClc1cc(Cl)c(OC[C@H]2CCNC2)cc1Cl
InChIInChI=1S/C11H12Cl3NO/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7/h3-4,7,15H,1-2,5-6H2/t7-/m0/s1
InChIKeyYKMNRGDEMOIOLL-ZETCQYMHSA-N
XLogP3.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.58
LogP ≤ 53.64
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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Related Compounds

(3S)-3-[(2,4-dichlorophenoxy)methyl]pyrrolidine
CID 86320973
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine
CID 164888662
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
CID 164888661
4-[2-(2,4,5-trichlorophenoxy)ethyl]piperidine
CID 56830089
3-[(2-chloro-4-nitrophenoxy)methyl]pyrrolidine
CID 56830616
(3S)-3-[(2,5-dichlorophenoxy)methyl]piperidine
CID 26190671
4-[(2-chloro-5-methylphenoxy)methyl]piperidine
CID 26191031
(3R)-3-[(2-tert-butyl-4-chlorophenoxy)methyl]pyrrolidine
CID 86320408
(3R)-3-[(2-bromo-4-chloro-3,5-dimethylphenoxy)methyl]pyrrolidine
CID 86320027
4-[(2-chloro-4-ethylphenoxy)methyl]piperidine;hydrochloride
CID 56830834
N-pyrrolidin-3-yl-2-(2,4,5-trichlorophenoxy)acetamide
CID 119453282
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine?
The IUPAC name of (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine (CID 86320986) is (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine.
What is the SMILES notation for (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine?
The canonical SMILES for (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine is Clc1cc(Cl)c(OC[C@H]2CCNC2)cc1Cl.
What is the InChIKey of (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine?
The InChIKey is YKMNRGDEMOIOLL-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H12Cl3NO/c12-8-3-10(14)11(4-9(8)13)16-6-7-1-2-15-5-7/h3-4,7,15H,1-2,5-6H2/t7-/m0/s1.
What are the key properties of (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine?
(3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine has a molecular weight of 280.58 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2,4,5-trichlorophenoxy)methyl]pyrrolidine is sourced from PubChem (CID 86320986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).