3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline

C13H15BrClF2NO2 — CID 62386858

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCC1CCOCC1
InChIInChI=1S/C13H15BrClF2NO2/c14-10-5-9(15)6-11(12(10)20-13(16)17)18-7-8-1-3-19-4-2-8/h5-6,8,13,18H,1-4,7H2
InChIKeyPNMIFBPCPNONBR-UHFFFAOYSA-N
MW370.62 g/mol
LogP4.54
Rot. Bonds5

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline (PubChem CID 62386858) has the molecular formula C13H15BrClF2NO2 and a molecular weight of 370.62 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline
PubChem CID62386858
Molecular FormulaC13H15BrClF2NO2
Molecular Weight370.62 g/mol
Exact Mass368.99
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCC1CCOCC1
InChIInChI=1S/C13H15BrClF2NO2/c14-10-5-9(15)6-11(12(10)20-13(16)17)18-7-8-1-3-19-4-2-8/h5-6,8,13,18H,1-4,7H2
InChIKeyPNMIFBPCPNONBR-UHFFFAOYSA-N
XLogP4.54
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.62
LogP ≤ 54.54
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-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline (CID 62386858) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline is FC(F)Oc1c(Br)cc(Cl)cc1NCC1CCOCC1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline?
The InChIKey is PNMIFBPCPNONBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrClF2NO2/c14-10-5-9(15)6-11(12(10)20-13(16)17)18-7-8-1-3-19-4-2-8/h5-6,8,13,18H,1-4,7H2.
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline has a molecular weight of 370.62 g/mol, XLogP of 4.54, 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-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62386858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).