(Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane

C35H58ClF6N3O2 — CID 155687858

IUPAC(Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane
SMILESC=N/C(CCC)=C(CC)\C(=N\Cc1cccc(C(F)F)c1F)NCCl.CC.CCC(F)(F)F.CCCC(C=O)(CCC(C)CC)OC
InChIInChI=1S/C18H23ClF3N3.C12H24O2.C3H5F3.C2H6/c1-4-7-15(23-3)13(5-2)18(25-11-19)24-10-12-8-6-9-14(16(12)20)17(21)22;1-5-8-12(10-13,14-4)9-7-11(3)6-2;1-2-3(4,5)6;1-2/h6,8-9,17H,3-5,7,10-11H2,1-2H3,(H,24,25);10-11H,5-9H2,1-4H3;2H2,1H3;1-2H3/b15-13-;;;
InChIKeySGMAPFFHWWIMDJ-WJPKGVJZSA-N
MW702.31 g/mol
LogP11.79
Rot. Bonds17

About (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane

(Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane (PubChem CID 155687858) has the molecular formula C35H58ClF6N3O2 and a molecular weight of 702.31 g/mol. Its IUPAC name is (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane.

Molecular Properties

Compound Name(Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane
PubChem CID155687858
Molecular FormulaC35H58ClF6N3O2
Molecular Weight702.31 g/mol
Exact Mass701.41
IUPAC Name(Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane
SMILESC=N/C(CCC)=C(CC)\C(=N\Cc1cccc(C(F)F)c1F)NCCl.CC.CCC(F)(F)F.CCCC(C=O)(CCC(C)CC)OC
InChIInChI=1S/C18H23ClF3N3.C12H24O2.C3H5F3.C2H6/c1-4-7-15(23-3)13(5-2)18(25-11-19)24-10-12-8-6-9-14(16(12)20)17(21)22;1-5-8-12(10-13,14-4)9-7-11(3)6-2;1-2-3(4,5)6;1-2/h6,8-9,17H,3-5,7,10-11H2,1-2H3,(H,24,25);10-11H,5-9H2,1-4H3;2H2,1H3;1-2H3/b15-13-;;;
InChIKeySGMAPFFHWWIMDJ-WJPKGVJZSA-N
XLogP11.79
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.31
LogP ≤ 511.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane?
The IUPAC name of (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane (CID 155687858) is (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane.
What is the SMILES notation for (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane?
The canonical SMILES for (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane is C=N/C(CCC)=C(CC)\C(=N\Cc1cccc(C(F)F)c1F)NCCl.CC.CCC(F)(F)F.CCCC(C=O)(CCC(C)CC)OC.
What is the InChIKey of (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane?
The InChIKey is SGMAPFFHWWIMDJ-WJPKGVJZSA-N. The full InChI is InChI=1S/C18H23ClF3N3.C12H24O2.C3H5F3.C2H6/c1-4-7-15(23-3)13(5-2)18(25-11-19)24-10-12-8-6-9-14(16(12)20)17(21)22;1-5-8-12(10-13,14-4)9-7-11(3)6-2;1-2-3(4,5)6;1-2/h6,8-9,17H,3-5,7,10-11H2,1-2H3,(H,24,25);10-11H,5-9H2,1-4H3;2H2,1H3;1-2H3/b15-13-;;;.
What are the key properties of (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane?
(Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane has a molecular weight of 702.31 g/mol, XLogP of 11.79, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(chloromethyl)-N'-[[3-(difluoromethyl)-2-fluorophenyl]methyl]-2-ethyl-3-(methylideneamino)hex-2-enimidamide;ethane;2-methoxy-5-methyl-2-propylheptanal;1,1,1-trifluoropropane is sourced from PubChem (CID 155687858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).