[2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine

C16H13Cl3F3N3O — CID 162558088

IUPAC[2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine
SMILESNNC1=C(Cl)CCC(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)=C1
InChIInChI=1S/C16H13Cl3F3N3O/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-14(25-26-15)8-1-2-12(19)13(3-8)24-23/h3-6,24H,1-2,7,23H2/t15-/m0/s1
InChIKeyHRWLYLTZLCYAKK-HNNXBMFYSA-N
MW426.65 g/mol
LogP5.16
Rot. Bonds3

About [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine

[2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine (PubChem CID 162558088) has the molecular formula C16H13Cl3F3N3O and a molecular weight of 426.65 g/mol. Its IUPAC name is [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine.

Molecular Properties

Compound Name[2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine
PubChem CID162558088
Molecular FormulaC16H13Cl3F3N3O
Molecular Weight426.65 g/mol
Exact Mass425.01
IUPAC Name[2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine
SMILESNNC1=C(Cl)CCC(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)=C1
InChIInChI=1S/C16H13Cl3F3N3O/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-14(25-26-15)8-1-2-12(19)13(3-8)24-23/h3-6,24H,1-2,7,23H2/t15-/m0/s1
InChIKeyHRWLYLTZLCYAKK-HNNXBMFYSA-N
XLogP5.16
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.65
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine?
The IUPAC name of [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine (CID 162558088) is [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine.
What is the SMILES notation for [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine?
The canonical SMILES for [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine is NNC1=C(Cl)CCC(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)=C1.
What is the InChIKey of [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine?
The InChIKey is HRWLYLTZLCYAKK-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13Cl3F3N3O/c17-10-4-9(5-11(18)6-10)15(16(20,21)22)7-14(25-26-15)8-1-2-12(19)13(3-8)24-23/h3-6,24H,1-2,7,23H2/t15-/m0/s1.
What are the key properties of [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine?
[2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine has a molecular weight of 426.65 g/mol, XLogP of 5.16, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]cyclohexa-1,5-dien-1-yl]hydrazine is sourced from PubChem (CID 162558088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).