2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol

C17H12ClF6N5O2 — CID 71475566

IUPAC2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C17H12ClF6N5O2/c18-10-1-3-12(13(19)5-10)15(30,7-29-9-26-27-28-29)17(23,24)14-4-2-11(6-25-14)31-8-16(20,21)22/h1-6,9,30H,7-8H2
InChIKeyVLVXXNICTPQDNV-UHFFFAOYSA-N
MW467.76 g/mol
LogP3.48
Rot. Bonds7

About 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol

2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol (PubChem CID 71475566) has the molecular formula C17H12ClF6N5O2 and a molecular weight of 467.76 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol
PubChem CID71475566
Molecular FormulaC17H12ClF6N5O2
Molecular Weight467.76 g/mol
Exact Mass467.06
IUPAC Name2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C17H12ClF6N5O2/c18-10-1-3-12(13(19)5-10)15(30,7-29-9-26-27-28-29)17(23,24)14-4-2-11(6-25-14)31-8-16(20,21)22/h1-6,9,30H,7-8H2
InChIKeyVLVXXNICTPQDNV-UHFFFAOYSA-N
XLogP3.48
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol (CID 71475566) is 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol is OC(Cn1cnnn1)(c1ccc(Cl)cc1F)C(F)(F)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol?
The InChIKey is VLVXXNICTPQDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF6N5O2/c18-10-1-3-12(13(19)5-10)15(30,7-29-9-26-27-28-29)17(23,24)14-4-2-11(6-25-14)31-8-16(20,21)22/h1-6,9,30H,7-8H2.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol?
2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol has a molecular weight of 467.76 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-fluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)-1-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 71475566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).