N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

C10H15ClF3N3 — CID 107489094

IUPACN-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCn1cc(CCN(CCCl)CC(F)(F)F)cn1
InChIInChI=1S/C10H15ClF3N3/c1-16-7-9(6-15-16)2-4-17(5-3-11)8-10(12,13)14/h6-7H,2-5,8H2,1H3
InChIKeyPSDGBASZKKROGD-UHFFFAOYSA-N
MW269.70 g/mol
LogP2.07
Rot. Bonds6

About N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine

N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (PubChem CID 107489094) has the molecular formula C10H15ClF3N3 and a molecular weight of 269.70 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
PubChem CID107489094
Molecular FormulaC10H15ClF3N3
Molecular Weight269.70 g/mol
Exact Mass269.09
IUPAC NameN-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine
SMILESCn1cc(CCN(CCCl)CC(F)(F)F)cn1
InChIInChI=1S/C10H15ClF3N3/c1-16-7-9(6-15-16)2-4-17(5-3-11)8-10(12,13)14/h6-7H,2-5,8H2,1H3
InChIKeyPSDGBASZKKROGD-UHFFFAOYSA-N
XLogP2.07
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.70
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methylpyrazol-4-yl)methyl-(2,2,2-trifluoroethyl)amino]propan-1-ol
CID 111109884
N-(2-chloroethyl)-1-methyl-N-(2,2,2-trifluoroethyl)pyrazole-4-sulfonamide
CID 107493068
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
N-(2-chloroethyl)-2,2,2-trifluoro-N-[(1-methylpyrazol-3-yl)methyl]ethanamine
CID 107489191
1,1,1-trifluoro-5-(1-methylpyrazol-4-yl)pentan-3-one
CID 103007322
2-[2-(1-methylpyrazol-4-yl)ethyl-propylamino]ethanethioamide
CID 103002627
2-(1-methylpyrazol-4-yl)ethanol
CID 17028076
1-methyl-4-propylpyrazole;propane
CID 155742221
4,4,4-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]butan-2-amine
CID 115710852
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(2-methylpyrazol-3-yl)ethyl]ethanamine
CID 107488259
ethane;4-ethyl-1-methylpyrazole
CID 143829284
6-chloro-1-(1-methylpyrazol-4-yl)hexan-3-ol
CID 103008236

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The IUPAC name of N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine (CID 107489094) is N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is Cn1cc(CCN(CCCl)CC(F)(F)F)cn1.
What is the InChIKey of N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
The InChIKey is PSDGBASZKKROGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClF3N3/c1-16-7-9(6-15-16)2-4-17(5-3-11)8-10(12,13)14/h6-7H,2-5,8H2,1H3.
What are the key properties of N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine?
N-(2-chloroethyl)-2,2,2-trifluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine has a molecular weight of 269.70 g/mol, XLogP of 2.07, 6 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-[2-(1-methylpyrazol-4-yl)ethyl]ethanamine is sourced from PubChem (CID 107489094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).