(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine

C15H19F3N2O — CID 177051577

IUPAC(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14/h8-9H,4-7H2,1-3H3/b10-8+,19-13-
InChIKeySYFPORWYUYOJKP-ROOVKVKRSA-N
MW300.32 g/mol
LogP4.23
Rot. Bonds3

About (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine

(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine (PubChem CID 177051577) has the molecular formula C15H19F3N2O and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine.

Molecular Properties

Compound Name(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
PubChem CID177051577
Molecular FormulaC15H19F3N2O
Molecular Weight300.32 g/mol
Exact Mass300.14
IUPAC Name(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(F)(F)F
InChIInChI=1S/C15H19F3N2O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14/h8-9H,4-7H2,1-3H3/b10-8+,19-13-
InChIKeySYFPORWYUYOJKP-ROOVKVKRSA-N
XLogP4.23
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 54.23
H-Bond Donors ≤ 50
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 (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
The IUPAC name of (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine (CID 177051577) is (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine.
What is the SMILES notation for (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
The canonical SMILES for (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine is C/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
The InChIKey is SYFPORWYUYOJKP-ROOVKVKRSA-N. The full InChI is InChI=1S/C15H19F3N2O/c1-9(2)10(8-13(19-3)15(16,17)18)14-20-11-6-4-5-7-12(11)21-14/h8-9H,4-7H2,1-3H3/b10-8+,19-13-.
What are the key properties of (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine?
(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine has a molecular weight of 300.32 g/mol, XLogP of 4.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine is sourced from PubChem (CID 177051577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).