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

C17H15ClF3N5O2 — CID 71143339

IUPAC2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(Cl)cc2F)nc1
InChIInChI=1S/C17H15ClF3N5O2/c1-2-28-12-4-6-15(22-8-12)17(20,21)16(27,9-26-10-23-24-25-26)13-5-3-11(18)7-14(13)19/h3-8,10,27H,2,9H2,1H3
InChIKeyDUQIPSYOUNWNRI-UHFFFAOYSA-N
MW413.79 g/mol
LogP2.94
Rot. Bonds7

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

2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 71143339) has the molecular formula C17H15ClF3N5O2 and a molecular weight of 413.79 g/mol. Its IUPAC name is 2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
PubChem CID71143339
Molecular FormulaC17H15ClF3N5O2
Molecular Weight413.79 g/mol
Exact Mass413.09
IUPAC Name2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol
SMILESCCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(Cl)cc2F)nc1
InChIInChI=1S/C17H15ClF3N5O2/c1-2-28-12-4-6-15(22-8-12)17(20,21)16(27,9-26-10-23-24-25-26)13-5-3-11(18)7-14(13)19/h3-8,10,27H,2,9H2,1H3
InChIKeyDUQIPSYOUNWNRI-UHFFFAOYSA-N
XLogP2.94
TPSA85.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.79
LogP ≤ 52.94
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-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol (CID 71143339) is 2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is CCOc1ccc(C(F)(F)C(O)(Cn2cnnn2)c2ccc(Cl)cc2F)nc1.
What is the InChIKey of 2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is DUQIPSYOUNWNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N5O2/c1-2-28-12-4-6-15(22-8-12)17(20,21)16(27,9-26-10-23-24-25-26)13-5-3-11(18)7-14(13)19/h3-8,10,27H,2,9H2,1H3.
What are the key properties of 2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol?
2-(4-chloro-2-fluorophenyl)-1-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 413.79 g/mol, XLogP of 2.94, 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-(5-ethoxy-2-pyridinyl)-1,1-difluoro-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 71143339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).