3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline

C11H9ClF3N3 — CID 171059557

IUPAC3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccn(C(F)F)n2)cc1Cl
InChIInChI=1S/C11H9ClF3N3/c12-9-5-7(1-2-10(9)13)16-6-8-3-4-18(17-8)11(14)15/h1-5,11,16H,6H2
InChIKeyDHUJFAMQABUGAD-UHFFFAOYSA-N
MW275.66 g/mol
LogP3.68
Rot. Bonds4

About 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline

3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline (PubChem CID 171059557) has the molecular formula C11H9ClF3N3 and a molecular weight of 275.66 g/mol. Its IUPAC name is 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline.

Molecular Properties

Compound Name3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline
PubChem CID171059557
Molecular FormulaC11H9ClF3N3
Molecular Weight275.66 g/mol
Exact Mass275.04
IUPAC Name3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline
SMILESFc1ccc(NCc2ccn(C(F)F)n2)cc1Cl
InChIInChI=1S/C11H9ClF3N3/c12-9-5-7(1-2-10(9)13)16-6-8-3-4-18(17-8)11(14)15/h1-5,11,16H,6H2
InChIKeyDHUJFAMQABUGAD-UHFFFAOYSA-N
XLogP3.68
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.66
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline?
The IUPAC name of 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline (CID 171059557) is 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline.
What is the SMILES notation for 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline?
The canonical SMILES for 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline is Fc1ccc(NCc2ccn(C(F)F)n2)cc1Cl.
What is the InChIKey of 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline?
The InChIKey is DHUJFAMQABUGAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3/c12-9-5-7(1-2-10(9)13)16-6-8-3-4-18(17-8)11(14)15/h1-5,11,16H,6H2.
What are the key properties of 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline?
3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline has a molecular weight of 275.66 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[1-(difluoromethyl)pyrazol-3-yl]methyl]-4-fluoroaniline is sourced from PubChem (CID 171059557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).