2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

C24H19F9N4O2 — CID 171759422

IUPAC2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OCC(F)(F)C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C24H19F9N4O2/c25-15-3-6-17(18(26)7-15)21(38,11-37-13-34-35-36-37)23(29,30)20-8-19(9-20,10-20)14-1-4-16(5-2-14)39-12-22(27,28)24(31,32)33/h1-7,13,38H,8-12H2
InChIKeyKFCKTUDDPCCVQU-UHFFFAOYSA-N
MW566.42 g/mol
LogP5.17
Rot. Bonds9

About 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol

2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (PubChem CID 171759422) has the molecular formula C24H19F9N4O2 and a molecular weight of 566.42 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
PubChem CID171759422
Molecular FormulaC24H19F9N4O2
Molecular Weight566.42 g/mol
Exact Mass566.14
IUPAC Name2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol
SMILESOC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OCC(F)(F)C(F)(F)F)cc3)(C1)C2
InChIInChI=1S/C24H19F9N4O2/c25-15-3-6-17(18(26)7-15)21(38,11-37-13-34-35-36-37)23(29,30)20-8-19(9-20,10-20)14-1-4-16(5-2-14)39-12-22(27,28)24(31,32)33/h1-7,13,38H,8-12H2
InChIKeyKFCKTUDDPCCVQU-UHFFFAOYSA-N
XLogP5.17
TPSA73.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.42
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The IUPAC name of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol (CID 171759422) is 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The canonical SMILES for 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is OC(Cn1cnnn1)(c1ccc(F)cc1F)C(F)(F)C12CC(c3ccc(OCC(F)(F)C(F)(F)F)cc3)(C1)C2.
What is the InChIKey of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
The InChIKey is KFCKTUDDPCCVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F9N4O2/c25-15-3-6-17(18(26)7-15)21(38,11-37-13-34-35-36-37)23(29,30)20-8-19(9-20,10-20)14-1-4-16(5-2-14)39-12-22(27,28)24(31,32)33/h1-7,13,38H,8-12H2.
What are the key properties of 2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol?
2-(2,4-difluorophenyl)-1,1-difluoro-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol has a molecular weight of 566.42 g/mol, XLogP of 5.17, 9 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-1-[3-[4-(2,2,3,3,3-pentafluoropropoxy)phenyl]-1-bicyclo[1.1.1]pentanyl]-3-(tetrazol-1-yl)propan-2-ol is sourced from PubChem (CID 171759422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).