4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol

C16H22F3NO2 — CID 141205285

IUPAC4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol
SMILES[H]/N=C/C(O)(C(C)C(C)c1cccc(CC)c1OC)C(F)(F)F
InChIInChI=1S/C16H22F3NO2/c1-5-12-7-6-8-13(14(12)22-4)10(2)11(3)15(21,9-20)16(17,18)19/h6-11,20-21H,5H2,1-4H3/b20-9+
InChIKeyMUZXWPUWMGGZHA-AWQFTUOYSA-N
MW317.35 g/mol
LogP3.94
Rot. Bonds6

About 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol

4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol (PubChem CID 141205285) has the molecular formula C16H22F3NO2 and a molecular weight of 317.35 g/mol. Its IUPAC name is 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol.

Molecular Properties

Compound Name4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol
PubChem CID141205285
Molecular FormulaC16H22F3NO2
Molecular Weight317.35 g/mol
Exact Mass317.16
IUPAC Name4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol
SMILES[H]/N=C/C(O)(C(C)C(C)c1cccc(CC)c1OC)C(F)(F)F
InChIInChI=1S/C16H22F3NO2/c1-5-12-7-6-8-13(14(12)22-4)10(2)11(3)15(21,9-20)16(17,18)19/h6-11,20-21H,5H2,1-4H3/b20-9+
InChIKeyMUZXWPUWMGGZHA-AWQFTUOYSA-N
XLogP3.94
TPSA53.31 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol?
The IUPAC name of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol (CID 141205285) is 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol.
What is the SMILES notation for 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol?
The canonical SMILES for 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol is [H]/N=C/C(O)(C(C)C(C)c1cccc(CC)c1OC)C(F)(F)F.
What is the InChIKey of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol?
The InChIKey is MUZXWPUWMGGZHA-AWQFTUOYSA-N. The full InChI is InChI=1S/C16H22F3NO2/c1-5-12-7-6-8-13(14(12)22-4)10(2)11(3)15(21,9-20)16(17,18)19/h6-11,20-21H,5H2,1-4H3/b20-9+.
What are the key properties of 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol?
4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol has a molecular weight of 317.35 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethyl-2-methoxyphenyl)-1,1,1-trifluoro-2-methanimidoyl-3-methylpentan-2-ol is sourced from PubChem (CID 141205285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).