bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol

C28H13F12N3O — CID 19804719

IUPACbis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol
SMILESOC(c1ccccn1)(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C28H13F12N3O/c29-25(30,31)15-7-3-5-13-17(11-20(27(35,36)37)42-22(13)15)24(44,19-9-1-2-10-41-19)18-12-21(28(38,39)40)43-23-14(18)6-4-8-16(23)26(32,33)34/h1-12,44H
InChIKeyKENAZISZVRKIPH-UHFFFAOYSA-N
MW635.41 g/mol
LogP8.54
Rot. Bonds3

About bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol

bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol (PubChem CID 19804719) has the molecular formula C28H13F12N3O and a molecular weight of 635.41 g/mol. Its IUPAC name is bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol.

Molecular Properties

Compound Namebis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol
PubChem CID19804719
Molecular FormulaC28H13F12N3O
Molecular Weight635.41 g/mol
Exact Mass635.09
IUPAC Namebis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol
SMILESOC(c1ccccn1)(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12
InChIInChI=1S/C28H13F12N3O/c29-25(30,31)15-7-3-5-13-17(11-20(27(35,36)37)42-22(13)15)24(44,19-9-1-2-10-41-19)18-12-21(28(38,39)40)43-23-14(18)6-4-8-16(23)26(32,33)34/h1-12,44H
InChIKeyKENAZISZVRKIPH-UHFFFAOYSA-N
XLogP8.54
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.41
LogP ≤ 58.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol?
The IUPAC name of bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol (CID 19804719) is bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol.
What is the SMILES notation for bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol?
The canonical SMILES for bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol is OC(c1ccccn1)(c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12)c1cc(C(F)(F)F)nc2c(C(F)(F)F)cccc12.
What is the InChIKey of bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol?
The InChIKey is KENAZISZVRKIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H13F12N3O/c29-25(30,31)15-7-3-5-13-17(11-20(27(35,36)37)42-22(13)15)24(44,19-9-1-2-10-41-19)18-12-21(28(38,39)40)43-23-14(18)6-4-8-16(23)26(32,33)34/h1-12,44H.
What are the key properties of bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol?
bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol has a molecular weight of 635.41 g/mol, XLogP of 8.54, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2,8-bis(trifluoromethyl)quinolin-4-yl]-pyridin-2-ylmethanol is sourced from PubChem (CID 19804719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).