2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide

C18H22F6N2O3 — CID 126674175

IUPAC2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide
SMILESNNC(=O)C(CCCOC1CCCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6N2O3/c19-17(20,21)12-8-11(9-13(10-12)18(22,23)24)14(16(27)26-25)4-3-7-29-15-5-1-2-6-28-15/h8-10,14-15H,1-7,25H2,(H,26,27)
InChIKeyXYWKHVVONLRLTF-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.12
Rot. Bonds7

About 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide

2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide (PubChem CID 126674175) has the molecular formula C18H22F6N2O3 and a molecular weight of 428.37 g/mol. Its IUPAC name is 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide.

Molecular Properties

Compound Name2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide
PubChem CID126674175
Molecular FormulaC18H22F6N2O3
Molecular Weight428.37 g/mol
Exact Mass428.15
IUPAC Name2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide
SMILESNNC(=O)C(CCCOC1CCCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C18H22F6N2O3/c19-17(20,21)12-8-11(9-13(10-12)18(22,23)24)14(16(27)26-25)4-3-7-29-15-5-1-2-6-28-15/h8-10,14-15H,1-7,25H2,(H,26,27)
InChIKeyXYWKHVVONLRLTF-UHFFFAOYSA-N
XLogP4.12
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(oxan-2-yloxy)-2-(2,3,4-trifluorophenyl)hexanehydrazide
CID 142606883
2-[4-(oxan-2-yloxy)butyl]propanediamide
CID 67822555
2-methyl-4-(oxan-2-yloxy)-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 164669225
2-[3-[4-(trifluoromethyl)phenyl]propoxy]oxane
CID 118808170
2-amino-6-(oxan-2-yloxy)hexanoic acid
CID 146471509
N,N'-bis(2-aminoethyl)-2-[6-(oxan-2-yloxy)hexyl]propanediamide
CID 59422079
methyl 2-amino-5-[3-(oxan-2-yloxy)propyl]-4-(trifluoromethyl)benzoate
CID 59164515
8-(oxan-2-yloxy)octyl benzoate
CID 11551737
[1-(4-fluorophenoxy)-5-(oxan-2-yloxy)pentan-2-yl] acetate
CID 22759299
6-(oxan-2-yloxy)hexyl 4-hydroxybenzoate
CID 19959611
2-[4-(4-methylphenyl)pentoxy]oxane
CID 13212687
(2S)-2-(3-chloropropoxy)oxane
CID 36690971

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide?
The IUPAC name of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide (CID 126674175) is 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide.
What is the SMILES notation for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide?
The canonical SMILES for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide is NNC(=O)C(CCCOC1CCCCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide?
The InChIKey is XYWKHVVONLRLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F6N2O3/c19-17(20,21)12-8-11(9-13(10-12)18(22,23)24)14(16(27)26-25)4-3-7-29-15-5-1-2-6-28-15/h8-10,14-15H,1-7,25H2,(H,26,27).
What are the key properties of 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide?
2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide has a molecular weight of 428.37 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(trifluoromethyl)phenyl]-5-(oxan-2-yloxy)pentanehydrazide is sourced from PubChem (CID 126674175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).