N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine

C14H18BrCl2NO — CID 107787644

IUPACN-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine
SMILESCC1(C)CC(Nc2ccc(Br)c(Cl)c2Cl)C(C)(C)O1
InChIInChI=1S/C14H18BrCl2NO/c1-13(2)7-10(14(3,4)19-13)18-9-6-5-8(15)11(16)12(9)17/h5-6,10,18H,7H2,1-4H3
InChIKeyMQJHJCFQVIOXNI-UHFFFAOYSA-N
MW367.11 g/mol
LogP5.51
Rot. Bonds2

About N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine

N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine (PubChem CID 107787644) has the molecular formula C14H18BrCl2NO and a molecular weight of 367.11 g/mol. Its IUPAC name is N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine.

Molecular Properties

Compound NameN-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine
PubChem CID107787644
Molecular FormulaC14H18BrCl2NO
Molecular Weight367.11 g/mol
Exact Mass364.99
IUPAC NameN-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine
SMILESCC1(C)CC(Nc2ccc(Br)c(Cl)c2Cl)C(C)(C)O1
InChIInChI=1S/C14H18BrCl2NO/c1-13(2)7-10(14(3,4)19-13)18-9-6-5-8(15)11(16)12(9)17/h5-6,10,18H,7H2,1-4H3
InChIKeyMQJHJCFQVIOXNI-UHFFFAOYSA-N
XLogP5.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.11
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine?
The IUPAC name of N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine (CID 107787644) is N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine.
What is the SMILES notation for N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine?
The canonical SMILES for N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine is CC1(C)CC(Nc2ccc(Br)c(Cl)c2Cl)C(C)(C)O1.
What is the InChIKey of N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine?
The InChIKey is MQJHJCFQVIOXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrCl2NO/c1-13(2)7-10(14(3,4)19-13)18-9-6-5-8(15)11(16)12(9)17/h5-6,10,18H,7H2,1-4H3.
What are the key properties of N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine?
N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine has a molecular weight of 367.11 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2,3-dichlorophenyl)-2,2,5,5-tetramethyloxolan-3-amine is sourced from PubChem (CID 107787644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).