2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

C13H12F4N4O — CID 154870694

IUPAC2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESO=C(N[C@H](Cc1ccccc1)c1ncn[nH]1)C(F)(F)C(F)F
InChIInChI=1S/C13H12F4N4O/c14-11(15)13(16,17)12(22)20-9(10-18-7-19-21-10)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2,(H,20,22)(H,18,19,21)/t9-/m1/s1
InChIKeyCVIGGQYNDUJGDP-SECBINFHSA-N
MW316.26 g/mol
LogP2.11
Rot. Bonds6

About 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (PubChem CID 154870694) has the molecular formula C13H12F4N4O and a molecular weight of 316.26 g/mol. Its IUPAC name is 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.

Molecular Properties

Compound Name2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
PubChem CID154870694
Molecular FormulaC13H12F4N4O
Molecular Weight316.26 g/mol
Exact Mass316.09
IUPAC Name2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
SMILESO=C(N[C@H](Cc1ccccc1)c1ncn[nH]1)C(F)(F)C(F)F
InChIInChI=1S/C13H12F4N4O/c14-11(15)13(16,17)12(22)20-9(10-18-7-19-21-10)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2,(H,20,22)(H,18,19,21)/t9-/m1/s1
InChIKeyCVIGGQYNDUJGDP-SECBINFHSA-N
XLogP2.11
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.26
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The IUPAC name of 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide (CID 154870694) is 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide.
What is the SMILES notation for 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The canonical SMILES for 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is O=C(N[C@H](Cc1ccccc1)c1ncn[nH]1)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
The InChIKey is CVIGGQYNDUJGDP-SECBINFHSA-N. The full InChI is InChI=1S/C13H12F4N4O/c14-11(15)13(16,17)12(22)20-9(10-18-7-19-21-10)6-8-4-2-1-3-5-8/h1-5,7,9,11H,6H2,(H,20,22)(H,18,19,21)/t9-/m1/s1.
What are the key properties of 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide?
2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide has a molecular weight of 316.26 g/mol, XLogP of 2.11, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3-tetrafluoro-N-[(1R)-2-phenyl-1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide is sourced from PubChem (CID 154870694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).