(3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene

C23H34F2N2 — CID 142397533

IUPAC(3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene
SMILESC/C=C(C(/C)=N/c1ccc(F)c(F)c1C)\C(CC)=N\C.C=CC.CC1CC1
InChIInChI=1S/C16H20F2N2.C4H8.C3H6/c1-6-12(14(7-2)19-5)11(4)20-15-9-8-13(17)16(18)10(15)3;1-4-2-3-4;1-3-2/h6,8-9H,7H2,1-5H3;4H,2-3H2,1H3;3H,1H2,2H3/b12-6-,19-14+,20-11+;;
InChIKeyMXIQLTFPLTZROG-NVVJSIPGSA-N
MW376.54 g/mol
LogP7.40
Rot. Bonds4

About (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene

(3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene (PubChem CID 142397533) has the molecular formula C23H34F2N2 and a molecular weight of 376.54 g/mol. Its IUPAC name is (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene.

Molecular Properties

Compound Name(3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene
PubChem CID142397533
Molecular FormulaC23H34F2N2
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name(3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene
SMILESC/C=C(C(/C)=N/c1ccc(F)c(F)c1C)\C(CC)=N\C.C=CC.CC1CC1
InChIInChI=1S/C16H20F2N2.C4H8.C3H6/c1-6-12(14(7-2)19-5)11(4)20-15-9-8-13(17)16(18)10(15)3;1-4-2-3-4;1-3-2/h6,8-9H,7H2,1-5H3;4H,2-3H2,1H3;3H,1H2,2H3/b12-6-,19-14+,20-11+;;
InChIKeyMXIQLTFPLTZROG-NVVJSIPGSA-N
XLogP7.40
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 12585592
CID 12585592
CID 583311
CID 583311
CID 20647691
CID 20647691
CID 87214649
CID 87214649
CID 10062241
CID 10062241
CID 86184736
CID 86184736
CID 15308868
CID 15308868
CID 15308871
CID 15308871
CID 71363076
CID 71363076
CID 86184734
CID 86184734
CID 139599996
CID 139599996
CID 15121259
CID 15121259

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene?
The IUPAC name of (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene (CID 142397533) is (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene.
What is the SMILES notation for (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene?
The canonical SMILES for (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene is C/C=C(C(/C)=N/c1ccc(F)c(F)c1C)\C(CC)=N\C.C=CC.CC1CC1.
What is the InChIKey of (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene?
The InChIKey is MXIQLTFPLTZROG-NVVJSIPGSA-N. The full InChI is InChI=1S/C16H20F2N2.C4H8.C3H6/c1-6-12(14(7-2)19-5)11(4)20-15-9-8-13(17)16(18)10(15)3;1-4-2-3-4;1-3-2/h6,8-9H,7H2,1-5H3;4H,2-3H2,1H3;3H,1H2,2H3/b12-6-,19-14+,20-11+;;.
What are the key properties of (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene?
(3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene has a molecular weight of 376.54 g/mol, XLogP of 7.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-N-(3,4-difluoro-2-methylphenyl)-3-ethylidene-4-N-methylhexane-2,4-diimine;methylcyclopropane;prop-1-ene is sourced from PubChem (CID 142397533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).