3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride

C11H9Cl2F4N3 — CID 168863905

IUPAC3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NCc2cc(C(F)(F)F)n[nH]2)cc1Cl
InChIInChI=1S/C11H8ClF4N3.ClH/c12-8-3-6(1-2-9(8)13)17-5-7-4-10(19-18-7)11(14,15)16;/h1-4,17H,5H2,(H,18,19);1H
InChIKeyGYPGLEAALNZBQD-UHFFFAOYSA-N
MW330.11 g/mol
LogP4.25
Rot. Bonds3

About 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride

3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride (PubChem CID 168863905) has the molecular formula C11H9Cl2F4N3 and a molecular weight of 330.11 g/mol. Its IUPAC name is 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride.

Molecular Properties

Compound Name3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride
PubChem CID168863905
Molecular FormulaC11H9Cl2F4N3
Molecular Weight330.11 g/mol
Exact Mass329.01
IUPAC Name3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride
SMILESCl.Fc1ccc(NCc2cc(C(F)(F)F)n[nH]2)cc1Cl
InChIInChI=1S/C11H8ClF4N3.ClH/c12-8-3-6(1-2-9(8)13)17-5-7-4-10(19-18-7)11(14,15)16;/h1-4,17H,5H2,(H,18,19);1H
InChIKeyGYPGLEAALNZBQD-UHFFFAOYSA-N
XLogP4.25
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.11
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride?
The IUPAC name of 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride (CID 168863905) is 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride.
What is the SMILES notation for 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride?
The canonical SMILES for 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride is Cl.Fc1ccc(NCc2cc(C(F)(F)F)n[nH]2)cc1Cl.
What is the InChIKey of 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride?
The InChIKey is GYPGLEAALNZBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4N3.ClH/c12-8-3-6(1-2-9(8)13)17-5-7-4-10(19-18-7)11(14,15)16;/h1-4,17H,5H2,(H,18,19);1H.
What are the key properties of 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride?
3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride has a molecular weight of 330.11 g/mol, XLogP of 4.25, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-N-[[3-(trifluoromethyl)-1H-pyrazol-5-yl]methyl]aniline;hydrochloride is sourced from PubChem (CID 168863905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).