(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine

C13H15F3N2O4S — CID 155226823

IUPAC(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCc1nc(S(=O)(=O)CCC(F)=C(F)F)oc1/C=N/OCC1CC1
InChIInChI=1S/C13H15F3N2O4S/c1-8-11(6-17-21-7-9-2-3-9)22-13(18-8)23(19,20)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b17-6+
InChIKeyNZLQQHADZJFFTQ-UBKPWBPPSA-N
MW352.33 g/mol
LogP2.98
Rot. Bonds8

About (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine

(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (PubChem CID 155226823) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.

Molecular Properties

Compound Name(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
PubChem CID155226823
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine
SMILESCc1nc(S(=O)(=O)CCC(F)=C(F)F)oc1/C=N/OCC1CC1
InChIInChI=1S/C13H15F3N2O4S/c1-8-11(6-17-21-7-9-2-3-9)22-13(18-8)23(19,20)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b17-6+
InChIKeyNZLQQHADZJFFTQ-UBKPWBPPSA-N
XLogP2.98
TPSA81.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The IUPAC name of (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine (CID 155226823) is (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine.
What is the SMILES notation for (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The canonical SMILES for (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is Cc1nc(S(=O)(=O)CCC(F)=C(F)F)oc1/C=N/OCC1CC1.
What is the InChIKey of (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
The InChIKey is NZLQQHADZJFFTQ-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-8-11(6-17-21-7-9-2-3-9)22-13(18-8)23(19,20)5-4-10(14)12(15)16/h6,9H,2-5,7H2,1H3/b17-6+.
What are the key properties of (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine?
(E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine has a molecular weight of 352.33 g/mol, XLogP of 2.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(cyclopropylmethoxy)-1-[4-methyl-2-(3,4,4-trifluorobut-3-enylsulfonyl)-1,3-oxazol-5-yl]methanimine is sourced from PubChem (CID 155226823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).