3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine

C17H23BrFNO — CID 66357153

IUPAC3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine
SMILESCNC1CC(Oc2ccc(F)cc2Br)C12CCCCCC2
InChIInChI=1S/C17H23BrFNO/c1-20-15-11-16(17(15)8-4-2-3-5-9-17)21-14-7-6-12(19)10-13(14)18/h6-7,10,15-16,20H,2-5,8-9,11H2,1H3
InChIKeyLJYSEKROVXHYIE-UHFFFAOYSA-N
MW356.28 g/mol
LogP4.67
Rot. Bonds3

About 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine

3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine (PubChem CID 66357153) has the molecular formula C17H23BrFNO and a molecular weight of 356.28 g/mol. Its IUPAC name is 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine
PubChem CID66357153
Molecular FormulaC17H23BrFNO
Molecular Weight356.28 g/mol
Exact Mass355.09
IUPAC Name3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine
SMILESCNC1CC(Oc2ccc(F)cc2Br)C12CCCCCC2
InChIInChI=1S/C17H23BrFNO/c1-20-15-11-16(17(15)8-4-2-3-5-9-17)21-14-7-6-12(19)10-13(14)18/h6-7,10,15-16,20H,2-5,8-9,11H2,1H3
InChIKeyLJYSEKROVXHYIE-UHFFFAOYSA-N
XLogP4.67
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.28
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(2-bromo-4-fluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66359577
3-(2-bromophenoxy)-N-methylspiro[3.6]decan-1-amine
CID 66358000
3-(4-bromo-2-methylphenoxy)-N-methylspiro[3.5]nonan-1-amine
CID 66350265
3-(2-bromo-4-fluorophenoxy)-2,2-diethyl-N-methylcyclobutan-1-amine
CID 66356948
3-(3-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine
CID 66357529
N-methyl-3-(2,4,6-tribromophenoxy)spiro[3.5]nonan-1-amine
CID 66358042
3-(2,3-dimethylphenoxy)-N-methylspiro[3.6]decan-1-amine
CID 66359116
3-(2,4-dichlorophenoxy)-N-methylspiro[3.4]octan-1-amine
CID 66356924
3-(2,4-difluorophenoxy)-N-ethylspiro[3.4]octan-1-amine
CID 66357541
3-(2-chlorophenoxy)-N-methylspiro[3.4]octan-1-amine
CID 66357306
3-(2-ethoxyphenoxy)-N-methylspiro[3.5]nonan-1-amine
CID 66359518
3-(4-chloro-3-fluorophenoxy)-N-methylspiro[3.5]nonan-1-amine
CID 82717363

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine?
The IUPAC name of 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine (CID 66357153) is 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine?
The canonical SMILES for 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine is CNC1CC(Oc2ccc(F)cc2Br)C12CCCCCC2.
What is the InChIKey of 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine?
The InChIKey is LJYSEKROVXHYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFNO/c1-20-15-11-16(17(15)8-4-2-3-5-9-17)21-14-7-6-12(19)10-13(14)18/h6-7,10,15-16,20H,2-5,8-9,11H2,1H3.
What are the key properties of 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine?
3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine has a molecular weight of 356.28 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-fluorophenoxy)-N-methylspiro[3.6]decan-1-amine is sourced from PubChem (CID 66357153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).