N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide

C9H13ClF3NO2 — CID 107492314

IUPACN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
SMILESO=C(C1CCOC1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H13ClF3NO2/c10-2-3-14(6-9(11,12)13)8(15)7-1-4-16-5-7/h7H,1-6H2
InChIKeyBYMXAHSJMAAODJ-UHFFFAOYSA-N
MW259.65 g/mol
LogP1.65
Rot. Bonds4

About N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide

N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide (PubChem CID 107492314) has the molecular formula C9H13ClF3NO2 and a molecular weight of 259.65 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
PubChem CID107492314
Molecular FormulaC9H13ClF3NO2
Molecular Weight259.65 g/mol
Exact Mass259.06
IUPAC NameN-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide
SMILESO=C(C1CCOC1)N(CCCl)CC(F)(F)F
InChIInChI=1S/C9H13ClF3NO2/c10-2-3-14(6-9(11,12)13)8(15)7-1-4-16-5-7/h7H,1-6H2
InChIKeyBYMXAHSJMAAODJ-UHFFFAOYSA-N
XLogP1.65
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.65
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)oxolane-3-carboxamide?
The IUPAC name of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide (CID 107492314) is N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide.
What is the SMILES notation for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide?
The canonical SMILES for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide is O=C(C1CCOC1)N(CCCl)CC(F)(F)F.
What is the InChIKey of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide?
The InChIKey is BYMXAHSJMAAODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClF3NO2/c10-2-3-14(6-9(11,12)13)8(15)7-1-4-16-5-7/h7H,1-6H2.
What are the key properties of N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide?
N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide has a molecular weight of 259.65 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-(2,2,2-trifluoroethyl)oxolane-3-carboxamide is sourced from PubChem (CID 107492314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).