N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide

C14H16F3NO3 — CID 138018405

IUPACN-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide
SMILESO=C(Nc1cccc(C(O)C(F)(F)F)c1)C1CCCCO1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)12(19)9-4-3-5-10(8-9)18-13(20)11-6-1-2-7-21-11/h3-5,8,11-12,19H,1-2,6-7H2,(H,18,20)
InChIKeyPFJZQHCOFIGAAO-UHFFFAOYSA-N
MW303.28 g/mol
LogP2.79
Rot. Bonds3

About N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide

N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide (PubChem CID 138018405) has the molecular formula C14H16F3NO3 and a molecular weight of 303.28 g/mol. Its IUPAC name is N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide
PubChem CID138018405
Molecular FormulaC14H16F3NO3
Molecular Weight303.28 g/mol
Exact Mass303.11
IUPAC NameN-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide
SMILESO=C(Nc1cccc(C(O)C(F)(F)F)c1)C1CCCCO1
InChIInChI=1S/C14H16F3NO3/c15-14(16,17)12(19)9-4-3-5-10(8-9)18-13(20)11-6-1-2-7-21-11/h3-5,8,11-12,19H,1-2,6-7H2,(H,18,20)
InChIKeyPFJZQHCOFIGAAO-UHFFFAOYSA-N
XLogP2.79
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide?
The IUPAC name of N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide (CID 138018405) is N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide.
What is the SMILES notation for N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide?
The canonical SMILES for N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide is O=C(Nc1cccc(C(O)C(F)(F)F)c1)C1CCCCO1.
What is the InChIKey of N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide?
The InChIKey is PFJZQHCOFIGAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3NO3/c15-14(16,17)12(19)9-4-3-5-10(8-9)18-13(20)11-6-1-2-7-21-11/h3-5,8,11-12,19H,1-2,6-7H2,(H,18,20).
What are the key properties of N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide?
N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2,2-trifluoro-1-hydroxyethyl)phenyl]oxane-2-carboxamide is sourced from PubChem (CID 138018405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).