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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Related Compounds

3-bromo-5-chloro-2-(difluoromethoxy)-N-[(1-methylimidazol-2-yl)methyl]aniline
CID 62357422
2-[[3-bromo-5-chloro-2-(difluoromethoxy)anilino]methyl]thiophen-3-amine
CID 66386541
3-bromo-5-chloro-2-(difluoromethoxy)-N-[(3-ethylimidazol-4-yl)methyl]aniline
CID 66134194
3-bromo-5-chloro-2-(difluoromethoxy)-N-hexylaniline
CID 43691032
3-[3-bromo-5-chloro-2-(difluoromethoxy)anilino]-2,2-dimethylpropan-1-ol
CID 81411115
4-chloro-N-(1H-pyrazol-5-ylmethyl)-2-(trifluoromethyl)aniline
CID 43662296
4-chloro-2,5-dimethoxy-N-(1H-pyrazol-5-ylmethyl)aniline
CID 43662273
3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxan-4-ylmethyl)aniline
CID 62386858
3-bromo-5-chloro-2-(difluoromethoxy)-N-(5-methylheptan-3-yl)aniline
CID 63432835
methyl 4-chloro-2-(1H-pyrazol-5-ylmethylamino)benzoate
CID 43680666
N-[3-bromo-5-chloro-2-(difluoromethoxy)phenyl]-2-chloroacetamide
CID 43698111
3-bromo-5-chloro-2-(difluoromethoxy)-N-(oxolan-3-ylmethyl)aniline
CID 43691094

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).