(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol

C17H22BrFO2 — CID 79906549

IUPAC(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
SMILESOC(c1ccc(F)c(Br)c1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H22BrFO2/c18-14-10-12(4-5-15(14)19)16(20)13-6-9-21-17(11-13)7-2-1-3-8-17/h4-5,10,13,16,20H,1-3,6-9,11H2
InChIKeyASNBVKLQHZKIPX-UHFFFAOYSA-N
MW357.26 g/mol
LogP4.75
Rot. Bonds2

About (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol

(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol (PubChem CID 79906549) has the molecular formula C17H22BrFO2 and a molecular weight of 357.26 g/mol. Its IUPAC name is (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol.

Molecular Properties

Compound Name(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
PubChem CID79906549
Molecular FormulaC17H22BrFO2
Molecular Weight357.26 g/mol
Exact Mass356.08
IUPAC Name(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
SMILESOC(c1ccc(F)c(Br)c1)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H22BrFO2/c18-14-10-12(4-5-15(14)19)16(20)13-6-9-21-17(11-13)7-2-1-3-8-17/h4-5,10,13,16,20H,1-3,6-9,11H2
InChIKeyASNBVKLQHZKIPX-UHFFFAOYSA-N
XLogP4.75
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.26
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 81437214
(3-bromo-4-methylphenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 115823077
(4-fluoro-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79912706
(4-bromo-3-methylphenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 81447084
(3-fluoro-4-methoxyphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79907174
(3-bromo-5-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79921119
(3,4-dimethylphenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79912699
(3-chlorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 79899476
(5-fluoro-3-pyridinyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol
CID 105116035
(3-aminophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 106695822
(3,4-dichlorophenyl)-(5-oxaspiro[3.5]nonan-8-yl)methanol
CID 79900057
(2-chloro-3-fluorophenyl)-(6-oxaspiro[4.5]decan-9-yl)methanol
CID 115823213

Frequently Asked Questions

What is the IUPAC name of (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
The IUPAC name of (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol (CID 79906549) is (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol.
What is the SMILES notation for (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
The canonical SMILES for (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol is OC(c1ccc(F)c(Br)c1)C1CCOC2(CCCCC2)C1.
What is the InChIKey of (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
The InChIKey is ASNBVKLQHZKIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrFO2/c18-14-10-12(4-5-15(14)19)16(20)13-6-9-21-17(11-13)7-2-1-3-8-17/h4-5,10,13,16,20H,1-3,6-9,11H2.
What are the key properties of (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol?
(3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol has a molecular weight of 357.26 g/mol, XLogP of 4.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-4-fluorophenyl)-(1-oxaspiro[5.5]undecan-4-yl)methanol is sourced from PubChem (CID 79906549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).