N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide

C9H13ClF3NO3 — CID 107492185

IUPACN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(C1COCCO1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H13ClF3NO3/c10-1-2-14(6-9(11,12)13)8(15)7-5-16-3-4-17-7/h7H,1-6H2
InChIKeyRKZOPVVFECMTOS-UHFFFAOYSA-N
MW275.65 g/mol
LogP1.03
Rot. Bonds4

About N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide

N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide (PubChem CID 107492185) has the molecular formula C9H13ClF3NO3 and a molecular weight of 275.65 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide
PubChem CID107492185
Molecular FormulaC9H13ClF3NO3
Molecular Weight275.65 g/mol
Exact Mass275.05
IUPAC NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide
SMILESO=C(C1COCCO1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H13ClF3NO3/c10-1-2-14(6-9(11,12)13)8(15)7-5-16-3-4-17-7/h7H,1-6H2
InChIKeyRKZOPVVFECMTOS-UHFFFAOYSA-N
XLogP1.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.65
LogP ≤ 51.03
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)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide (CID 107492185) is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide is O=C(C1COCCO1)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
The InChIKey is RKZOPVVFECMTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO3/c10-1-2-14(6-9(11,12)13)8(15)7-5-16-3-4-17-7/h7H,1-6H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide?
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide has a molecular weight of 275.65 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 107492185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).