2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol

C20H12F7N5O — CID 71499106

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C20H12F7N5O/c21-13-3-4-14(15(22)8-13)18(33,9-32-10-28-30-31-32)19(23,24)17-6-1-11-7-12(20(25,26)27)2-5-16(11)29-17/h1-8,10,33H,9H2
InChIKeyXYEOIBVPDQXEJV-UHFFFAOYSA-N
MW471.34 g/mol
LogP4.20
Rot. Bonds5

About 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol (PubChem CID 71499106) has the molecular formula C20H12F7N5O and a molecular weight of 471.34 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol
PubChem CID71499106
Molecular FormulaC20H12F7N5O
Molecular Weight471.34 g/mol
Exact Mass471.09
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(C(F)(F)F)ccc2n1
InChIInChI=1S/C20H12F7N5O/c21-13-3-4-14(15(22)8-13)18(33,9-32-10-28-30-31-32)19(23,24)17-6-1-11-7-12(20(25,26)27)2-5-16(11)29-17/h1-8,10,33H,9H2
InChIKeyXYEOIBVPDQXEJV-UHFFFAOYSA-N
XLogP4.20
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.34
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol (CID 71499106) is 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(C(F)(F)F)ccc2n1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol?
The InChIKey is XYEOIBVPDQXEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F7N5O/c21-13-3-4-14(15(22)8-13)18(33,9-32-10-28-30-31-32)19(23,24)17-6-1-11-7-12(20(25,26)27)2-5-16(11)29-17/h1-8,10,33H,9H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol has a molecular weight of 471.34 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[6-(trifluoromethyl)quinolin-2-yl]propan-2-ol is sourced from PubChem (CID 71499106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).