3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane

C17H22BrClO — CID 66346395

IUPAC3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
SMILESCc1cc(OC2CC(Br)C23CCCCC3)cc(C)c1Cl
InChIInChI=1S/C17H22BrClO/c1-11-8-13(9-12(2)16(11)19)20-15-10-14(18)17(15)6-4-3-5-7-17/h8-9,14-15H,3-7,10H2,1-2H3
InChIKeyMMHMUVVTCRIOGP-UHFFFAOYSA-N
MW357.72 g/mol
LogP5.82
Rot. Bonds2

About 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane

3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane (PubChem CID 66346395) has the molecular formula C17H22BrClO and a molecular weight of 357.72 g/mol. Its IUPAC name is 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane.

Molecular Properties

Compound Name3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
PubChem CID66346395
Molecular FormulaC17H22BrClO
Molecular Weight357.72 g/mol
Exact Mass356.05
IUPAC Name3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane
SMILESCc1cc(OC2CC(Br)C23CCCCC3)cc(C)c1Cl
InChIInChI=1S/C17H22BrClO/c1-11-8-13(9-12(2)16(11)19)20-15-10-14(18)17(15)6-4-3-5-7-17/h8-9,14-15H,3-7,10H2,1-2H3
InChIKeyMMHMUVVTCRIOGP-UHFFFAOYSA-N
XLogP5.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.72
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(4-chloro-3,5-dimethylphenoxy)-N-methylspiro[3.4]octan-1-amine
CID 66359072
3-bromo-1-(4-bromo-3-methylphenoxy)spiro[3.4]octane
CID 83135169
3-bromo-1-(4-chloro-2-methylphenoxy)spiro[3.6]decane
CID 66346111
3-bromo-1-(3-methyl-4-propan-2-ylphenoxy)spiro[3.4]octane
CID 66344195
3-bromo-1-(3,4-dichlorophenoxy)spiro[3.4]octane
CID 66345993
3-bromo-1-(4-chloro-3-fluorophenoxy)spiro[3.5]nonane
CID 82718582
3-bromo-1-(2-chloro-5-methylphenoxy)spiro[3.5]nonane
CID 66345352
3-bromo-1-(3-methoxyphenoxy)spiro[3.6]decane
CID 66345253
3-bromo-1-(3-bromo-5-fluorophenoxy)spiro[3.5]nonane
CID 81325637
3-bromo-1-(2,3,6-trimethylphenoxy)spiro[3.6]decane
CID 66345969
3-bromo-1-(4-methylsulfonylphenoxy)spiro[3.5]nonane
CID 66345783
3-bromo-1-(2,3,5-trimethylphenoxy)spiro[3.4]octane
CID 66345741

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane?
The IUPAC name of 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane (CID 66346395) is 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane.
What is the SMILES notation for 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane?
The canonical SMILES for 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane is Cc1cc(OC2CC(Br)C23CCCCC3)cc(C)c1Cl.
What is the InChIKey of 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane?
The InChIKey is MMHMUVVTCRIOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrClO/c1-11-8-13(9-12(2)16(11)19)20-15-10-14(18)17(15)6-4-3-5-7-17/h8-9,14-15H,3-7,10H2,1-2H3.
What are the key properties of 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane?
3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane has a molecular weight of 357.72 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4-chloro-3,5-dimethylphenoxy)spiro[3.5]nonane is sourced from PubChem (CID 66346395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).