3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol

C19H13ClF9NO — CID 152653181

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol
SMILESOC1N(c2cccc(Cl)c2)CCC1(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H13ClF9NO/c20-13-2-1-3-14(9-13)30-5-4-16(15(30)31,19(27,28)29)10-6-11(17(21,22)23)8-12(7-10)18(24,25)26/h1-3,6-9,15,31H,4-5H2
InChIKeyZHYZDGLTPWIGTM-UHFFFAOYSA-N
MW477.75 g/mol
LogP6.41
Rot. Bonds2

About 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol

3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol (PubChem CID 152653181) has the molecular formula C19H13ClF9NO and a molecular weight of 477.75 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol
PubChem CID152653181
Molecular FormulaC19H13ClF9NO
Molecular Weight477.75 g/mol
Exact Mass477.05
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol
SMILESOC1N(c2cccc(Cl)c2)CCC1(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C19H13ClF9NO/c20-13-2-1-3-14(9-13)30-5-4-16(15(30)31,19(27,28)29)10-6-11(17(21,22)23)8-12(7-10)18(24,25)26/h1-3,6-9,15,31H,4-5H2
InChIKeyZHYZDGLTPWIGTM-UHFFFAOYSA-N
XLogP6.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.75
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol (CID 152653181) is 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol is OC1N(c2cccc(Cl)c2)CCC1(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol?
The InChIKey is ZHYZDGLTPWIGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF9NO/c20-13-2-1-3-14(9-13)30-5-4-16(15(30)31,19(27,28)29)10-6-11(17(21,22)23)8-12(7-10)18(24,25)26/h1-3,6-9,15,31H,4-5H2.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol?
3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol has a molecular weight of 477.75 g/mol, XLogP of 6.41, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1-(3-chlorophenyl)-3-(trifluoromethyl)pyrrolidin-2-ol is sourced from PubChem (CID 152653181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).