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

C20H13F6N5O — CID 71499132

IUPAC1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(C(F)F)ccc2n1
InChIInChI=1S/C20H13F6N5O/c21-13-3-4-14(15(22)8-13)19(32,9-31-10-27-29-30-31)20(25,26)17-6-2-11-7-12(18(23)24)1-5-16(11)28-17/h1-8,10,18,32H,9H2
InChIKeyOWJJEBKOZTVUJO-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.12
Rot. Bonds6

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

1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71499132) has the molecular formula C20H13F6N5O and a molecular weight of 453.35 g/mol. Its IUPAC name is 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71499132
Molecular FormulaC20H13F6N5O
Molecular Weight453.35 g/mol
Exact Mass453.10
IUPAC Name1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(C(F)F)ccc2n1
InChIInChI=1S/C20H13F6N5O/c21-13-3-4-14(15(22)8-13)19(32,9-31-10-27-29-30-31)20(25,26)17-6-2-11-7-12(18(23)24)1-5-16(11)28-17/h1-8,10,18,32H,9H2
InChIKeyOWJJEBKOZTVUJO-UHFFFAOYSA-N
XLogP4.12
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71499132) is 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)c1ccc2cc(C(F)F)ccc2n1.
What is the InChIKey of 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is OWJJEBKOZTVUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N5O/c21-13-3-4-14(15(22)8-13)19(32,9-31-10-27-29-30-31)20(25,26)17-6-2-11-7-12(18(23)24)1-5-16(11)28-17/h1-8,10,18,32H,9H2.
What are the key properties of 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 453.35 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(difluoromethyl)quinolin-2-yl]-2-(2,4-difluorophenyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71499132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).