2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline

C11H8Cl2F3N3O — CID 57123231

IUPAC2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline
SMILESCOC(F)(F)c1[nH]nc(-c2cc(N)c(Cl)cc2F)c1Cl
InChIInChI=1S/C11H8Cl2F3N3O/c1-20-11(15,16)10-8(13)9(18-19-10)4-2-7(17)5(12)3-6(4)14/h2-3H,17H2,1H3,(H,18,19)
InChIKeyCZCRSIZMBWHDPA-UHFFFAOYSA-N
MW326.11 g/mol
LogP3.80
Rot. Bonds3

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

2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline (PubChem CID 57123231) has the molecular formula C11H8Cl2F3N3O and a molecular weight of 326.11 g/mol. Its IUPAC name is 2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline.

Molecular Properties

Compound Name2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline
PubChem CID57123231
Molecular FormulaC11H8Cl2F3N3O
Molecular Weight326.11 g/mol
Exact Mass325.00
IUPAC Name2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline
SMILESCOC(F)(F)c1[nH]nc(-c2cc(N)c(Cl)cc2F)c1Cl
InChIInChI=1S/C11H8Cl2F3N3O/c1-20-11(15,16)10-8(13)9(18-19-10)4-2-7(17)5(12)3-6(4)14/h2-3H,17H2,1H3,(H,18,19)
InChIKeyCZCRSIZMBWHDPA-UHFFFAOYSA-N
XLogP3.80
TPSA63.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.11
LogP ≤ 53.80
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-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline?
The IUPAC name of 2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline (CID 57123231) is 2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline.
What is the SMILES notation for 2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline?
The canonical SMILES for 2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline is COC(F)(F)c1[nH]nc(-c2cc(N)c(Cl)cc2F)c1Cl.
What is the InChIKey of 2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline?
The InChIKey is CZCRSIZMBWHDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2F3N3O/c1-20-11(15,16)10-8(13)9(18-19-10)4-2-7(17)5(12)3-6(4)14/h2-3H,17H2,1H3,(H,18,19).
What are the key properties of 2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline?
2-chloro-5-[4-chloro-5-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline has a molecular weight of 326.11 g/mol, XLogP of 3.80, 3 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-[difluoro(methoxy)methyl]-1H-pyrazol-3-yl]-4-fluoroaniline is sourced from PubChem (CID 57123231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).