2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline

C11H8Cl2F3N3O — CID 54018674

IUPAC2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline
SMILESNc1cc(-c2n[nH]c(COC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C11H8Cl2F3N3O/c12-5-2-6(14)4(1-7(5)17)10-9(13)8(18-19-10)3-20-11(15)16/h1-2,11H,3,17H2,(H,18,19)
InChIKeyKXJOTCZKVNIGSV-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.84
Rot. Bonds4

About 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline

2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline (PubChem CID 54018674) has the molecular formula C11H8Cl2F3N3O and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline
PubChem CID54018674
Molecular FormulaC11H8Cl2F3N3O
Molecular Weight326.11 g/mol
Exact Mass325.00
IUPAC Name2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline
SMILESNc1cc(-c2n[nH]c(COC(F)F)c2Cl)c(F)cc1Cl
InChIInChI=1S/C11H8Cl2F3N3O/c12-5-2-6(14)4(1-7(5)17)10-9(13)8(18-19-10)3-20-11(15)16/h1-2,11H,3,17H2,(H,18,19)
InChIKeyKXJOTCZKVNIGSV-UHFFFAOYSA-N
XLogP3.84
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline?
The IUPAC name of 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline (CID 54018674) is 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline?
The canonical SMILES for 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline is Nc1cc(-c2n[nH]c(COC(F)F)c2Cl)c(F)cc1Cl.
What is the InChIKey of 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline?
The InChIKey is KXJOTCZKVNIGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3N3O/c12-5-2-6(14)4(1-7(5)17)10-9(13)8(18-19-10)3-20-11(15)16/h1-2,11H,3,17H2,(H,18,19).
What are the key properties of 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline?
2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline has a molecular weight of 326.11 g/mol, XLogP of 3.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[4-chloro-5-(difluoromethoxymethyl)-1H-pyrazol-3-yl]-4-fluoroaniline is sourced from PubChem (CID 54018674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).