N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine

C11H7Cl3F3N3 — CID 89036750

IUPACN-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine
SMILESFC(F)(F)c1cc(CNCl)n(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C11H7Cl3F3N3/c12-7-2-1-3-8(10(7)13)20-6(5-18-14)4-9(19-20)11(15,16)17/h1-4,18H,5H2
InChIKeyDONKZVSHHDJZQH-UHFFFAOYSA-N
MW344.55 g/mol
LogP4.44
Rot. Bonds3

About N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine

N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine (PubChem CID 89036750) has the molecular formula C11H7Cl3F3N3 and a molecular weight of 344.55 g/mol. Its IUPAC name is N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine.

Molecular Properties

Compound NameN-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine
PubChem CID89036750
Molecular FormulaC11H7Cl3F3N3
Molecular Weight344.55 g/mol
Exact Mass342.97
IUPAC NameN-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine
SMILESFC(F)(F)c1cc(CNCl)n(-c2cccc(Cl)c2Cl)n1
InChIInChI=1S/C11H7Cl3F3N3/c12-7-2-1-3-8(10(7)13)20-6(5-18-14)4-9(19-20)11(15,16)17/h1-4,18H,5H2
InChIKeyDONKZVSHHDJZQH-UHFFFAOYSA-N
XLogP4.44
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
The IUPAC name of N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine (CID 89036750) is N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine.
What is the SMILES notation for N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
The canonical SMILES for N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine is FC(F)(F)c1cc(CNCl)n(-c2cccc(Cl)c2Cl)n1.
What is the InChIKey of N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
The InChIKey is DONKZVSHHDJZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Cl3F3N3/c12-7-2-1-3-8(10(7)13)20-6(5-18-14)4-9(19-20)11(15,16)17/h1-4,18H,5H2.
What are the key properties of N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine?
N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine has a molecular weight of 344.55 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-chloro-1-[1-(2,3-dichlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine is sourced from PubChem (CID 89036750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).