4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide

C15H17F3N2O2 — CID 118859484

IUPAC4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide
SMILESO=C(CCC(F)(F)F)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)6-5-13(21)20-10-3-1-9(2-4-10)14-12-7-11(22-14)8-19-12/h1-4,11-12,14,19H,5-8H2,(H,20,21)/t11-,12-,14+/m1/s1
InChIKeyKXSALGASUZXSCF-BZPMIXESSA-N
MW314.31 g/mol
LogP2.77
Rot. Bonds4

About 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide

4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide (PubChem CID 118859484) has the molecular formula C15H17F3N2O2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide.

Molecular Properties

Compound Name4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide
PubChem CID118859484
Molecular FormulaC15H17F3N2O2
Molecular Weight314.31 g/mol
Exact Mass314.12
IUPAC Name4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide
SMILESO=C(CCC(F)(F)F)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1
InChIInChI=1S/C15H17F3N2O2/c16-15(17,18)6-5-13(21)20-10-3-1-9(2-4-10)14-12-7-11(22-14)8-19-12/h1-4,11-12,14,19H,5-8H2,(H,20,21)/t11-,12-,14+/m1/s1
InChIKeyKXSALGASUZXSCF-BZPMIXESSA-N
XLogP2.77
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
The IUPAC name of 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide (CID 118859484) is 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide.
What is the SMILES notation for 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
The canonical SMILES for 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide is O=C(CCC(F)(F)F)Nc1ccc([C@@H]2O[C@H]3CN[C@@H]2C3)cc1.
What is the InChIKey of 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
The InChIKey is KXSALGASUZXSCF-BZPMIXESSA-N. The full InChI is InChI=1S/C15H17F3N2O2/c16-15(17,18)6-5-13(21)20-10-3-1-9(2-4-10)14-12-7-11(22-14)8-19-12/h1-4,11-12,14,19H,5-8H2,(H,20,21)/t11-,12-,14+/m1/s1.
What are the key properties of 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide?
4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide has a molecular weight of 314.31 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-N-[4-[(1R,3S,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-3-yl]phenyl]butanamide is sourced from PubChem (CID 118859484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).