1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine

C17H12Cl2F5NO — CID 168512832

IUPAC1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
SMILESFc1cc(C(F)(F)F)cc(F)c1Oc1cc(Cl)c(Cl)cc1N1CCCC1
InChIInChI=1S/C17H12Cl2F5NO/c18-10-7-14(25-3-1-2-4-25)15(8-11(10)19)26-16-12(20)5-9(6-13(16)21)17(22,23)24/h5-8H,1-4H2
InChIKeyOLKJXQWMHBKDRF-UHFFFAOYSA-N
MW412.19 g/mol
LogP6.68
Rot. Bonds3

About 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine

1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine (PubChem CID 168512832) has the molecular formula C17H12Cl2F5NO and a molecular weight of 412.19 g/mol. Its IUPAC name is 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
PubChem CID168512832
Molecular FormulaC17H12Cl2F5NO
Molecular Weight412.19 g/mol
Exact Mass411.02
IUPAC Name1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine
SMILESFc1cc(C(F)(F)F)cc(F)c1Oc1cc(Cl)c(Cl)cc1N1CCCC1
InChIInChI=1S/C17H12Cl2F5NO/c18-10-7-14(25-3-1-2-4-25)15(8-11(10)19)26-16-12(20)5-9(6-13(16)21)17(22,23)24/h5-8H,1-4H2
InChIKeyOLKJXQWMHBKDRF-UHFFFAOYSA-N
XLogP6.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.19
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluorophenyl]pyrrolidine
CID 168515552
1-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-methylphenyl]pyrrolidine
CID 168515576
2-chloro-6-pyrrolidin-1-yl-4-(trifluoromethyl)phenol
CID 168512807
1-(2,4,5-trichlorophenyl)pyrrolidine
CID 168512071
2-chloro-3-pyrrolidin-1-yl-5-(trifluoromethyl)pyridine
CID 83791487
5-[2-chloro-6-fluoro-4-(trifluoromethyl)phenoxy]naphthalen-1-ol
CID 139615369
2-(2-bromo-3-fluorophenoxy)-1,3-difluoro-5-(trifluoromethyl)benzene
CID 169337177
1-[2-phenylmethoxy-3,5-bis(trifluoromethyl)phenyl]pyrrolidine
CID 171507515
2,5-dichloro-4-[2,6-dichloro-4-(trifluoromethyl)phenoxy]phenol
CID 21466281
3-fluoro-2-piperidin-1-yl-5-(trifluoromethyl)pyridine
CID 59514574
2-pyrrolidin-1-yl-4-(trifluoromethyl)benzenethiol
CID 144965090
1-[3-chloro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 123919378

Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
The IUPAC name of 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine (CID 168512832) is 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine.
What is the SMILES notation for 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
The canonical SMILES for 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine is Fc1cc(C(F)(F)F)cc(F)c1Oc1cc(Cl)c(Cl)cc1N1CCCC1.
What is the InChIKey of 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
The InChIKey is OLKJXQWMHBKDRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2F5NO/c18-10-7-14(25-3-1-2-4-25)15(8-11(10)19)26-16-12(20)5-9(6-13(16)21)17(22,23)24/h5-8H,1-4H2.
What are the key properties of 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine?
1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine has a molecular weight of 412.19 g/mol, XLogP of 6.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dichloro-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]pyrrolidine is sourced from PubChem (CID 168512832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).