3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline

C12H13BrClF2NO2 — CID 43691094

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCC1CCOC1
InChIInChI=1S/C12H13BrClF2NO2/c13-9-3-8(14)4-10(11(9)19-12(15)16)17-5-7-1-2-18-6-7/h3-4,7,12,17H,1-2,5-6H2
InChIKeyUDKULYBVYVMIHC-UHFFFAOYSA-N
MW356.59 g/mol
LogP4.15
Rot. Bonds5

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline (PubChem CID 43691094) has the molecular formula C12H13BrClF2NO2 and a molecular weight of 356.59 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline
PubChem CID43691094
Molecular FormulaC12H13BrClF2NO2
Molecular Weight356.59 g/mol
Exact Mass354.98
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCC1CCOC1
InChIInChI=1S/C12H13BrClF2NO2/c13-9-3-8(14)4-10(11(9)19-12(15)16)17-5-7-1-2-18-6-7/h3-4,7,12,17H,1-2,5-6H2
InChIKeyUDKULYBVYVMIHC-UHFFFAOYSA-N
XLogP4.15
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.59
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline (CID 43691094) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline is FC(F)Oc1c(Br)cc(Cl)cc1NCC1CCOC1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline?
The InChIKey is UDKULYBVYVMIHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClF2NO2/c13-9-3-8(14)4-10(11(9)19-12(15)16)17-5-7-1-2-18-6-7/h3-4,7,12,17H,1-2,5-6H2.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline has a molecular weight of 356.59 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline is sourced from PubChem (CID 43691094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).