(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride

C14H12ClF4N3O3 — CID 10786113

IUPAC(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride
SMILESC[C@H](C(=O)Cl)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O
InChIInChI=1S/C14H12ClF4N3O3/c1-8(11(15)23)22-13(24)21(7-20-22)9-2-4-10(5-3-9)25-6-14(18,19)12(16)17/h2-5,7-8,12H,6H2,1H3/t8-/m1/s1
InChIKeyJPKRNEWSPTYQEW-MRVPVSSYSA-N
MW381.71 g/mol
LogP2.64
Rot. Bonds7

About (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride

(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride (PubChem CID 10786113) has the molecular formula C14H12ClF4N3O3 and a molecular weight of 381.71 g/mol. Its IUPAC name is (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride.

Molecular Properties

Compound Name(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride
PubChem CID10786113
Molecular FormulaC14H12ClF4N3O3
Molecular Weight381.71 g/mol
Exact Mass381.05
IUPAC Name(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride
SMILESC[C@H](C(=O)Cl)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O
InChIInChI=1S/C14H12ClF4N3O3/c1-8(11(15)23)22-13(24)21(7-20-22)9-2-4-10(5-3-9)25-6-14(18,19)12(16)17/h2-5,7-8,12H,6H2,1H3/t8-/m1/s1
InChIKeyJPKRNEWSPTYQEW-MRVPVSSYSA-N
XLogP2.64
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.71
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride?
The IUPAC name of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride (CID 10786113) is (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride.
What is the SMILES notation for (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride?
The canonical SMILES for (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride is C[C@H](C(=O)Cl)n1ncn(-c2ccc(OCC(F)(F)C(F)F)cc2)c1=O.
What is the InChIKey of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride?
The InChIKey is JPKRNEWSPTYQEW-MRVPVSSYSA-N. The full InChI is InChI=1S/C14H12ClF4N3O3/c1-8(11(15)23)22-13(24)21(7-20-22)9-2-4-10(5-3-9)25-6-14(18,19)12(16)17/h2-5,7-8,12H,6H2,1H3/t8-/m1/s1.
What are the key properties of (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride?
(2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride has a molecular weight of 381.71 g/mol, XLogP of 2.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-oxo-4-[4-(2,2,3,3-tetrafluoropropoxy)phenyl]-1,2,4-triazol-1-yl]propanoyl chloride is sourced from PubChem (CID 10786113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).