4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline

C15H14ClF6N3 — CID 87221436

IUPAC4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline
SMILESCCc1cc(C(n2cc(Cl)cn2)(C(F)(F)F)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C15H14ClF6N3/c1-3-9-5-10(4-8(2)12(9)23)13(14(17,18)19,15(20,21)22)25-7-11(16)6-24-25/h4-7H,3,23H2,1-2H3
InChIKeyUAZYUOWHJWYEEC-UHFFFAOYSA-N
MW385.74 g/mol
LogP4.86
Rot. Bonds3

About 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline

4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline (PubChem CID 87221436) has the molecular formula C15H14ClF6N3 and a molecular weight of 385.74 g/mol. Its IUPAC name is 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline.

Molecular Properties

Compound Name4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline
PubChem CID87221436
Molecular FormulaC15H14ClF6N3
Molecular Weight385.74 g/mol
Exact Mass385.08
IUPAC Name4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline
SMILESCCc1cc(C(n2cc(Cl)cn2)(C(F)(F)F)C(F)(F)F)cc(C)c1N
InChIInChI=1S/C15H14ClF6N3/c1-3-9-5-10(4-8(2)12(9)23)13(14(17,18)19,15(20,21)22)25-7-11(16)6-24-25/h4-7H,3,23H2,1-2H3
InChIKeyUAZYUOWHJWYEEC-UHFFFAOYSA-N
XLogP4.86
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.74
LogP ≤ 54.86
H-Bond Donors ≤ 51
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 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline?
The IUPAC name of 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline (CID 87221436) is 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline.
What is the SMILES notation for 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline?
The canonical SMILES for 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline is CCc1cc(C(n2cc(Cl)cn2)(C(F)(F)F)C(F)(F)F)cc(C)c1N.
What is the InChIKey of 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline?
The InChIKey is UAZYUOWHJWYEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF6N3/c1-3-9-5-10(4-8(2)12(9)23)13(14(17,18)19,15(20,21)22)25-7-11(16)6-24-25/h4-7H,3,23H2,1-2H3.
What are the key properties of 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline?
4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline has a molecular weight of 385.74 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-chloropyrazol-1-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-ethyl-6-methylaniline is sourced from PubChem (CID 87221436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).