3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline

C13H17BrClF2NO — CID 43691032

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline
SMILESCCCCCCNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C13H17BrClF2NO/c1-2-3-4-5-6-18-11-8-9(15)7-10(14)12(11)19-13(16)17/h7-8,13,18H,2-6H2,1H3
InChIKeyISRURIJXQBPSQI-UHFFFAOYSA-N
MW356.64 g/mol
LogP5.70
Rot. Bonds8

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline (PubChem CID 43691032) has the molecular formula C13H17BrClF2NO and a molecular weight of 356.64 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline
PubChem CID43691032
Molecular FormulaC13H17BrClF2NO
Molecular Weight356.64 g/mol
Exact Mass355.02
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline
SMILESCCCCCCNc1cc(Cl)cc(Br)c1OC(F)F
InChIInChI=1S/C13H17BrClF2NO/c1-2-3-4-5-6-18-11-8-9(15)7-10(14)12(11)19-13(16)17/h7-8,13,18H,2-6H2,1H3
InChIKeyISRURIJXQBPSQI-UHFFFAOYSA-N
XLogP5.70
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline (CID 43691032) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline is CCCCCCNc1cc(Cl)cc(Br)c1OC(F)F.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline?
The InChIKey is ISRURIJXQBPSQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF2NO/c1-2-3-4-5-6-18-11-8-9(15)7-10(14)12(11)19-13(16)17/h7-8,13,18H,2-6H2,1H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline has a molecular weight of 356.64 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline is sourced from PubChem (CID 43691032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).