N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine

C9H13ClF3N3 — CID 107489191

IUPACN-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCn1ccc(CN(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C9H13ClF3N3/c1-15-4-2-8(14-15)6-16(5-3-10)7-9(11,12)13/h2,4H,3,5-7H2,1H3
InChIKeyNUQLUPSYRCWVJJ-UHFFFAOYSA-N
MW255.67 g/mol
LogP2.02
Rot. Bonds5

About N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine

N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine (PubChem CID 107489191) has the molecular formula C9H13ClF3N3 and a molecular weight of 255.67 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
PubChem CID107489191
Molecular FormulaC9H13ClF3N3
Molecular Weight255.67 g/mol
Exact Mass255.08
IUPAC NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
SMILESCn1ccc(CN(CCCl)CC(F)(F)F)n1
InChIInChI=1S/C9H13ClF3N3/c1-15-4-2-8(14-15)6-16(5-3-10)7-9(11,12)13/h2,4H,3,5-7H2,1H3
InChIKeyNUQLUPSYRCWVJJ-UHFFFAOYSA-N
XLogP2.02
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.67
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine (CID 107489191) is N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine is Cn1ccc(CN(CCCl)CC(F)(F)F)n1.
What is the InChIKey of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
The InChIKey is NUQLUPSYRCWVJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3N3/c1-15-4-2-8(14-15)6-16(5-3-10)7-9(11,12)13/h2,4H,3,5-7H2,1H3.
What are the key properties of N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine?
N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine has a molecular weight of 255.67 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 107489191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).