2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

C15H17F6NO2 — CID 10108964

IUPAC2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCC/C(=N/OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H17F6NO2/c1-3-4-5-12(22-24-2)10-6-8-11(9-7-10)13(23,14(16,17)18)15(19,20)21/h6-9,23H,3-5H2,1-2H3/b22-12-
InChIKeyNKUKBSRFSWUFLK-UUYOSTAYSA-N
MW357.29 g/mol
LogP4.54
Rot. Bonds6

About 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol

2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 10108964) has the molecular formula C15H17F6NO2 and a molecular weight of 357.29 g/mol. Its IUPAC name is 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID10108964
Molecular FormulaC15H17F6NO2
Molecular Weight357.29 g/mol
Exact Mass357.12
IUPAC Name2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESCCCC/C(=N/OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C15H17F6NO2/c1-3-4-5-12(22-24-2)10-6-8-11(9-7-10)13(23,14(16,17)18)15(19,20)21/h6-9,23H,3-5H2,1-2H3/b22-12-
InChIKeyNKUKBSRFSWUFLK-UUYOSTAYSA-N
XLogP4.54
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 10108964) is 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is CCCC/C(=N/OC)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is NKUKBSRFSWUFLK-UUYOSTAYSA-N. The full InChI is InChI=1S/C15H17F6NO2/c1-3-4-5-12(22-24-2)10-6-8-11(9-7-10)13(23,14(16,17)18)15(19,20)21/h6-9,23H,3-5H2,1-2H3/b22-12-.
What are the key properties of 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 357.29 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-C-butyl-N-methoxycarbonimidoyl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 10108964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).