1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane

C16H20BrClO — CID 82825044

IUPAC1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane
SMILESClC1CC(OCc2cccc(Br)c2)C12CCCCC2
InChIInChI=1S/C16H20BrClO/c17-13-6-4-5-12(9-13)11-19-15-10-14(18)16(15)7-2-1-3-8-16/h4-6,9,14-15H,1-3,7-8,10-11H2
InChIKeyRGVUVLOGTJPOKW-UHFFFAOYSA-N
MW343.69 g/mol
LogP5.30
Rot. Bonds3

About 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane

1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane (PubChem CID 82825044) has the molecular formula C16H20BrClO and a molecular weight of 343.69 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane.

Molecular Properties

Compound Name1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane
PubChem CID82825044
Molecular FormulaC16H20BrClO
Molecular Weight343.69 g/mol
Exact Mass342.04
IUPAC Name1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane
SMILESClC1CC(OCc2cccc(Br)c2)C12CCCCC2
InChIInChI=1S/C16H20BrClO/c17-13-6-4-5-12(9-13)11-19-15-10-14(18)16(15)7-2-1-3-8-16/h4-6,9,14-15H,1-3,7-8,10-11H2
InChIKeyRGVUVLOGTJPOKW-UHFFFAOYSA-N
XLogP5.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.69
LogP ≤ 55.30
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-[(3-bromophenyl)methoxy]-N-methylspiro[3.6]decan-1-amine
CID 82807158
1-bromo-3-[(3-chloro-2,2-dimethylcyclobutyl)oxymethyl]benzene
CID 82825989
3-chloro-1-[(4-methoxyphenyl)methoxy]spiro[3.5]nonane
CID 66344469
3-chloro-1-[3-(methoxymethyl)phenoxy]spiro[3.6]decane
CID 66345392
3-chloro-1-(2,4-dibromophenoxy)spiro[3.5]nonane
CID 66346019
3-[(3-chlorophenyl)methoxy]-N-methylspiro[3.5]nonan-1-amine
CID 66349861
1-(5-bromo-2-chlorophenoxy)-3-chlorospiro[3.6]decane
CID 66345592
3-bromo-1-[(3-methoxyphenyl)methoxy]spiro[3.4]octane
CID 66343418
3-chloro-1-(2,6-dibromophenoxy)spiro[3.4]octane
CID 66345711
1-(4-bromo-2-methylphenoxy)-3-chlorospiro[3.6]decane
CID 66345790
3-phenylmethoxyspiro[3.5]nonan-1-ol
CID 66366074
3-[(3-bromophenyl)methoxy]-2,2-diethyl-N-methylcyclobutan-1-amine
CID 82825839

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane?
The IUPAC name of 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane (CID 82825044) is 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane.
What is the SMILES notation for 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane?
The canonical SMILES for 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane is ClC1CC(OCc2cccc(Br)c2)C12CCCCC2.
What is the InChIKey of 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane?
The InChIKey is RGVUVLOGTJPOKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClO/c17-13-6-4-5-12(9-13)11-19-15-10-14(18)16(15)7-2-1-3-8-16/h4-6,9,14-15H,1-3,7-8,10-11H2.
What are the key properties of 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane?
1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane has a molecular weight of 343.69 g/mol, XLogP of 5.30, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methoxy]-3-chlorospiro[3.5]nonane is sourced from PubChem (CID 82825044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).