3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline

C13H17BrClF2NO — CID 43782728

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline
SMILESCCC(Nc1cc(Cl)cc(Br)c1OC(F)F)C(C)C
InChIInChI=1S/C13H17BrClF2NO/c1-4-10(7(2)3)18-11-6-8(15)5-9(14)12(11)19-13(16)17/h5-7,10,13,18H,4H2,1-3H3
InChIKeyJEMIQGQTTNOPJP-UHFFFAOYSA-N
MW356.64 g/mol
LogP5.55
Rot. Bonds6

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline (PubChem CID 43782728) 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-(2-methylpentan-3-yl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline
PubChem CID43782728
Molecular FormulaC13H17BrClF2NO
Molecular Weight356.64 g/mol
Exact Mass355.02
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline
SMILESCCC(Nc1cc(Cl)cc(Br)c1OC(F)F)C(C)C
InChIInChI=1S/C13H17BrClF2NO/c1-4-10(7(2)3)18-11-6-8(15)5-9(14)12(11)19-13(16)17/h5-7,10,13,18H,4H2,1-3H3
InChIKeyJEMIQGQTTNOPJP-UHFFFAOYSA-N
XLogP5.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.64
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline (CID 43782728) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline is CCC(Nc1cc(Cl)cc(Br)c1OC(F)F)C(C)C.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline?
The InChIKey is JEMIQGQTTNOPJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClF2NO/c1-4-10(7(2)3)18-11-6-8(15)5-9(14)12(11)19-13(16)17/h5-7,10,13,18H,4H2,1-3H3.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(2-methylpentan-3-yl)aniline has a molecular weight of 356.64 g/mol, XLogP of 5.55, 6 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-(2-methylpentan-3-yl)aniline is sourced from PubChem (CID 43782728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).