3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride

C12H13Cl3F3NO — CID 140766581

IUPAC3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride
SMILESCl.FC(F)(F)C1(COc2cc(Cl)ccc2Cl)CCNC1
InChIInChI=1S/C12H12Cl2F3NO.ClH/c13-8-1-2-9(14)10(5-8)19-7-11(12(15,16)17)3-4-18-6-11;/h1-2,5,18H,3-4,6-7H2;1H
InChIKeyWSOQNARPDMEQDO-UHFFFAOYSA-N
MW350.60 g/mol
LogP4.34
Rot. Bonds3

About 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride

3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride (PubChem CID 140766581) has the molecular formula C12H13Cl3F3NO and a molecular weight of 350.60 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride.

Molecular Properties

Compound Name3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride
PubChem CID140766581
Molecular FormulaC12H13Cl3F3NO
Molecular Weight350.60 g/mol
Exact Mass349.00
IUPAC Name3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride
SMILESCl.FC(F)(F)C1(COc2cc(Cl)ccc2Cl)CCNC1
InChIInChI=1S/C12H12Cl2F3NO.ClH/c13-8-1-2-9(14)10(5-8)19-7-11(12(15,16)17)3-4-18-6-11;/h1-2,5,18H,3-4,6-7H2;1H
InChIKeyWSOQNARPDMEQDO-UHFFFAOYSA-N
XLogP4.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.60
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-(2,5-Dichlorophenoxy)propylamino]ethanol
CID 2865584
1-[2-(2,5-Dichlorophenoxy)ethyl]pyrrolidine
CID 869487
4-(2-chlorophenoxy)-N-methylbutan-1-amine;hydrochloride
CID 12660409
N-[3-(2,5-dichlorophenoxy)propyl]butan-1-amine
CID 2263128
N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2934612
(3R)-3-(2-chloro-5-fluorophenoxy)pyrrolidine
CID 26192272
(3S)-3-(2-chloro-5-fluorophenoxy)pyrrolidine
CID 26192274
3-[1-(2-Chloro-3-fluorophenoxy)-2-methylpropyl]pyrrolidine
CID 66848606
3-[1-(3,6-Dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848621
3-[4-(3,6-Dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848622
(3S)-3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848657
3-[(1S)-1-(2-chloro-6-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848659

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride?
The IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride (CID 140766581) is 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride.
What is the SMILES notation for 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride?
The canonical SMILES for 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride is Cl.FC(F)(F)C1(COc2cc(Cl)ccc2Cl)CCNC1.
What is the InChIKey of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride?
The InChIKey is WSOQNARPDMEQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3NO.ClH/c13-8-1-2-9(14)10(5-8)19-7-11(12(15,16)17)3-4-18-6-11;/h1-2,5,18H,3-4,6-7H2;1H.
What are the key properties of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride?
3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride has a molecular weight of 350.60 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine;hydrochloride is sourced from PubChem (CID 140766581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).