N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

C15H18BrCl2NOS — CID 107789020

IUPACN-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESClc1c(Br)ccc(NC2CCOC3(CCSCC3)C2)c1Cl
InChIInChI=1S/C15H18BrCl2NOS/c16-11-1-2-12(14(18)13(11)17)19-10-3-6-20-15(9-10)4-7-21-8-5-15/h1-2,10,19H,3-9H2
InChIKeySRARNWUQTCIYSY-UHFFFAOYSA-N
MW411.19 g/mol
LogP5.61
Rot. Bonds2

About N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine

N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (PubChem CID 107789020) has the molecular formula C15H18BrCl2NOS and a molecular weight of 411.19 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
PubChem CID107789020
Molecular FormulaC15H18BrCl2NOS
Molecular Weight411.19 g/mol
Exact Mass408.97
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
SMILESClc1c(Br)ccc(NC2CCOC3(CCSCC3)C2)c1Cl
InChIInChI=1S/C15H18BrCl2NOS/c16-11-1-2-12(14(18)13(11)17)19-10-3-6-20-15(9-10)4-7-21-8-5-15/h1-2,10,19H,3-9H2
InChIKeySRARNWUQTCIYSY-UHFFFAOYSA-N
XLogP5.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.19
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,4-dibromophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79894936
N-(4-chloro-2-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79895581
N-(2,4,5-trichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79901635
N-(2-chloro-5-fluorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 107528319
N-(2-bromo-4-chlorophenyl)-6-oxaspiro[4.5]decan-9-amine
CID 81270688
N-(4-bromo-2,6-dimethylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79902156
N-(4-bromo-2-ethylphenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 81293067
N-(2,4-difluorophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79898248
N-(3-methylphenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine
CID 79897685
N-(4-bromophenyl)-6-oxa-2-thiaspiro[4.5]decan-9-amine
CID 79897787
N-(2,5-dibromophenyl)-1-oxaspiro[5.5]undecan-4-amine
CID 79895723
4-bromo-2,3-dichloro-N-cyclobutylaniline
CID 107787892

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine (CID 107789020) is N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is Clc1c(Br)ccc(NC2CCOC3(CCSCC3)C2)c1Cl.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
The InChIKey is SRARNWUQTCIYSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrCl2NOS/c16-11-1-2-12(14(18)13(11)17)19-10-3-6-20-15(9-10)4-7-21-8-5-15/h1-2,10,19H,3-9H2.
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine?
N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine has a molecular weight of 411.19 g/mol, XLogP of 5.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-1-oxa-9-thiaspiro[5.5]undecan-4-amine is sourced from PubChem (CID 107789020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).