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

C12H12Cl2F3NO — CID 140766582

IUPAC3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(COc2cc(Cl)ccc2Cl)CCNC1
InChIInChI=1S/C12H12Cl2F3NO/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
InChIKeyBTGKMEDGTLYGHQ-UHFFFAOYSA-N
MW314.13 g/mol
LogP3.91
Rot. Bonds3

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

3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine (PubChem CID 140766582) has the molecular formula C12H12Cl2F3NO and a molecular weight of 314.13 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine.

Molecular Properties

Compound Name3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine
PubChem CID140766582
Molecular FormulaC12H12Cl2F3NO
Molecular Weight314.13 g/mol
Exact Mass313.02
IUPAC Name3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine
SMILESFC(F)(F)C1(COc2cc(Cl)ccc2Cl)CCNC1
InChIInChI=1S/C12H12Cl2F3NO/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
InChIKeyBTGKMEDGTLYGHQ-UHFFFAOYSA-N
XLogP3.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine?
The IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine (CID 140766582) is 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine.
What is the SMILES notation for 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine?
The canonical SMILES for 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine is FC(F)(F)C1(COc2cc(Cl)ccc2Cl)CCNC1.
What is the InChIKey of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine?
The InChIKey is BTGKMEDGTLYGHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2F3NO/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.
What are the key properties of 3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine?
3-[(2,5-dichlorophenoxy)methyl]-3-(trifluoromethyl)pyrrolidine has a molecular weight of 314.13 g/mol, XLogP of 3.91, 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 is sourced from PubChem (CID 140766582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).