N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine

C17H14BrClF3IN2O — CID 88576872

IUPACN-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine
SMILESONc1ccc(N2CCC(c3cc(Cl)cc(I)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H14BrClF3IN2O/c18-14-8-13(1-2-15(14)24-26)25-4-3-16(9-25,17(20,21)22)10-5-11(19)7-12(23)6-10/h1-2,5-8,24,26H,3-4,9H2
InChIKeyCGMXKCDTDOUFFM-UHFFFAOYSA-N
MW561.57 g/mol
LogP6.22
Rot. Bonds3

About N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine

N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine (PubChem CID 88576872) has the molecular formula C17H14BrClF3IN2O and a molecular weight of 561.57 g/mol. Its IUPAC name is N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine.

Molecular Properties

Compound NameN-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine
PubChem CID88576872
Molecular FormulaC17H14BrClF3IN2O
Molecular Weight561.57 g/mol
Exact Mass559.90
IUPAC NameN-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine
SMILESONc1ccc(N2CCC(c3cc(Cl)cc(I)c3)(C(F)(F)F)C2)cc1Br
InChIInChI=1S/C17H14BrClF3IN2O/c18-14-8-13(1-2-15(14)24-26)25-4-3-16(9-25,17(20,21)22)10-5-11(19)7-12(23)6-10/h1-2,5-8,24,26H,3-4,9H2
InChIKeyCGMXKCDTDOUFFM-UHFFFAOYSA-N
XLogP6.22
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.57
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine?
The IUPAC name of N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine (CID 88576872) is N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine.
What is the SMILES notation for N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine?
The canonical SMILES for N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine is ONc1ccc(N2CCC(c3cc(Cl)cc(I)c3)(C(F)(F)F)C2)cc1Br.
What is the InChIKey of N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine?
The InChIKey is CGMXKCDTDOUFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClF3IN2O/c18-14-8-13(1-2-15(14)24-26)25-4-3-16(9-25,17(20,21)22)10-5-11(19)7-12(23)6-10/h1-2,5-8,24,26H,3-4,9H2.
What are the key properties of N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine?
N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine has a molecular weight of 561.57 g/mol, XLogP of 6.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[3-(3-chloro-5-iodophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]hydroxylamine is sourced from PubChem (CID 88576872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).