3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline

C11H9BrClF2N3O — CID 43691103

IUPAC3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccn[nH]1
InChIInChI=1S/C11H9BrClF2N3O/c12-8-3-6(13)4-9(10(8)19-11(14)15)16-5-7-1-2-17-18-7/h1-4,11,16H,5H2,(H,17,18)
InChIKeyVQXIKMKQFMUSPV-UHFFFAOYSA-N
MW352.57 g/mol
LogP4.04
Rot. Bonds5

About 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline

3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline (PubChem CID 43691103) has the molecular formula C11H9BrClF2N3O and a molecular weight of 352.57 g/mol. Its IUPAC name is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline
PubChem CID43691103
Molecular FormulaC11H9BrClF2N3O
Molecular Weight352.57 g/mol
Exact Mass350.96
IUPAC Name3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline
SMILESFC(F)Oc1c(Br)cc(Cl)cc1NCc1ccn[nH]1
InChIInChI=1S/C11H9BrClF2N3O/c12-8-3-6(13)4-9(10(8)19-11(14)15)16-5-7-1-2-17-18-7/h1-4,11,16H,5H2,(H,17,18)
InChIKeyVQXIKMKQFMUSPV-UHFFFAOYSA-N
XLogP4.04
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.57
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline?
The IUPAC name of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline (CID 43691103) is 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline.
What is the SMILES notation for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline?
The canonical SMILES for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline is FC(F)Oc1c(Br)cc(Cl)cc1NCc1ccn[nH]1.
What is the InChIKey of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline?
The InChIKey is VQXIKMKQFMUSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClF2N3O/c12-8-3-6(13)4-9(10(8)19-11(14)15)16-5-7-1-2-17-18-7/h1-4,11,16H,5H2,(H,17,18).
What are the key properties of 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline?
3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline has a molecular weight of 352.57 g/mol, XLogP of 4.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-2-(difluoromethoxy)-N-(1H-pyrazol-5-ylmethyl)aniline is sourced from PubChem (CID 43691103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).