5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol

C17H15BrF2O2 — CID 163970416

IUPAC5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESOC1CCC(OCc2ccccc2)c2c(Br)cc(F)c(F)c21
InChIInChI=1S/C17H15BrF2O2/c18-11-8-12(19)17(20)16-13(21)6-7-14(15(11)16)22-9-10-4-2-1-3-5-10/h1-5,8,13-14,21H,6-7,9H2
InChIKeySPNGVYOGKKZEPU-UHFFFAOYSA-N
MW369.21 g/mol
LogP4.81
Rot. Bonds3

About 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol

5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol (PubChem CID 163970416) has the molecular formula C17H15BrF2O2 and a molecular weight of 369.21 g/mol. Its IUPAC name is 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol.

Molecular Properties

Compound Name5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
PubChem CID163970416
Molecular FormulaC17H15BrF2O2
Molecular Weight369.21 g/mol
Exact Mass368.02
IUPAC Name5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol
SMILESOC1CCC(OCc2ccccc2)c2c(Br)cc(F)c(F)c21
InChIInChI=1S/C17H15BrF2O2/c18-11-8-12(19)17(20)16-13(21)6-7-14(15(11)16)22-9-10-4-2-1-3-5-10/h1-5,8,13-14,21H,6-7,9H2
InChIKeySPNGVYOGKKZEPU-UHFFFAOYSA-N
XLogP4.81
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.21
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The IUPAC name of 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol (CID 163970416) is 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol.
What is the SMILES notation for 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The canonical SMILES for 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol is OC1CCC(OCc2ccccc2)c2c(Br)cc(F)c(F)c21.
What is the InChIKey of 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
The InChIKey is SPNGVYOGKKZEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrF2O2/c18-11-8-12(19)17(20)16-13(21)6-7-14(15(11)16)22-9-10-4-2-1-3-5-10/h1-5,8,13-14,21H,6-7,9H2.
What are the key properties of 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol?
5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol has a molecular weight of 369.21 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7,8-difluoro-4-phenylmethoxy-1,2,3,4-tetrahydronaphthalen-1-ol is sourced from PubChem (CID 163970416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).