(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine

C16H27F2N — CID 121405139

IUPAC(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine
SMILESC/C=C(\C=N\C(=C\CCC)C(F)F)[C@@H](C)CCCC
InChIInChI=1S/C16H27F2N/c1-5-8-10-13(4)14(7-3)12-19-15(16(17)18)11-9-6-2/h7,11-13,16H,5-6,8-10H2,1-4H3/b14-7+,15-11+,19-12+/t13-/m0/s1
InChIKeyHKFUOWDBIXLNDT-SUYCVSAASA-N
MW271.39 g/mol
LogP5.78
Rot. Bonds9

About (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine

(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine (PubChem CID 121405139) has the molecular formula C16H27F2N and a molecular weight of 271.39 g/mol. Its IUPAC name is (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine.

Molecular Properties

Compound Name(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine
PubChem CID121405139
Molecular FormulaC16H27F2N
Molecular Weight271.39 g/mol
Exact Mass271.21
IUPAC Name(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine
SMILESC/C=C(\C=N\C(=C\CCC)C(F)F)[C@@H](C)CCCC
InChIInChI=1S/C16H27F2N/c1-5-8-10-13(4)14(7-3)12-19-15(16(17)18)11-9-6-2/h7,11-13,16H,5-6,8-10H2,1-4H3/b14-7+,15-11+,19-12+/t13-/m0/s1
InChIKeyHKFUOWDBIXLNDT-SUYCVSAASA-N
XLogP5.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500271.39
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine?
The IUPAC name of (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine (CID 121405139) is (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine.
What is the SMILES notation for (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine?
The canonical SMILES for (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine is C/C=C(\C=N\C(=C\CCC)C(F)F)[C@@H](C)CCCC.
What is the InChIKey of (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine?
The InChIKey is HKFUOWDBIXLNDT-SUYCVSAASA-N. The full InChI is InChI=1S/C16H27F2N/c1-5-8-10-13(4)14(7-3)12-19-15(16(17)18)11-9-6-2/h7,11-13,16H,5-6,8-10H2,1-4H3/b14-7+,15-11+,19-12+/t13-/m0/s1.
What are the key properties of (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine?
(2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine has a molecular weight of 271.39 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3S)-N-[(E)-1,1-difluorohex-2-en-2-yl]-2-ethylidene-3-methylheptan-1-imine is sourced from PubChem (CID 121405139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).