(E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine

C15H22ClF4N3 — CID 144574934

IUPAC(E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine
SMILESCC.CC/C(=C\NF)NCc1c(Cl)cccc1C(F)(F)F.[H]N=C
InChIInChI=1S/C12H13ClF4N2.C2H6.CH3N/c1-2-8(6-19-17)18-7-9-10(12(14,15)16)4-3-5-11(9)13;2*1-2/h3-6,18-19H,2,7H2,1H3;1-2H3;2H,1H2/b8-6+;;
InChIKeyYRKBZZXHODKWAJ-OVGXCEQFSA-N
MW355.81 g/mol
LogP5.47
Rot. Bonds5

About (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine

(E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine (PubChem CID 144574934) has the molecular formula C15H22ClF4N3 and a molecular weight of 355.81 g/mol. Its IUPAC name is (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine.

Molecular Properties

Compound Name(E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine
PubChem CID144574934
Molecular FormulaC15H22ClF4N3
Molecular Weight355.81 g/mol
Exact Mass355.14
IUPAC Name(E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine
SMILESCC.CC/C(=C\NF)NCc1c(Cl)cccc1C(F)(F)F.[H]N=C
InChIInChI=1S/C12H13ClF4N2.C2H6.CH3N/c1-2-8(6-19-17)18-7-9-10(12(14,15)16)4-3-5-11(9)13;2*1-2/h3-6,18-19H,2,7H2,1H3;1-2H3;2H,1H2/b8-6+;;
InChIKeyYRKBZZXHODKWAJ-OVGXCEQFSA-N
XLogP5.47
TPSA47.91 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.81
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-chloro-2-(trifluoromethyl)phenyl]methyl]-N-(2-methylpropyl)piperidin-4-amine
CID 58624347
N-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]butan-1-amine
CID 71041289
1-(3-chloro-4-fluoro-2-propylphenyl)-N-methylpropan-1-amine
CID 91424510
3-[3-chloro-2-(trifluoromethyl)phenyl]-2,5-dihydro-1H-pyrrole
CID 91527993
6-(3-chloro-2-methylphenyl)-4-N-(3,3-difluoroprop-2-enyl)-1,4-dihydropyrimidine-2,4-diamine
CID 118567972
4-N-(3-bromo-3,3-difluoropropyl)-6-(3-chloro-2-methylphenyl)-1,4-dihydropyrimidine-2,4-diamine
CID 118567998
N-[[4-chloro-2-(1,1-difluoroethyl)phenyl]methyl]propan-1-amine
CID 131965585
1-[(E)-but-2-en-2-yl]-1-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-2-methylhydrazine
CID 131992950
5-[(Z)-2-aminoprop-1-enyl]-4-[[5-chloro-2-(trifluoromethyl)phenyl]methyl]-2,3-dihydro-1H-pyrazin-6-amine
CID 138508204
N-[1-(3-chloro-5-fluoro-2-methylphenyl)ethenyl]-N-(3-iminoprop-1-en-2-yl)but-1-en-2-amine
CID 139564544
N-[1-(5-chloro-2-methylphenyl)-2,2,2-trifluoroethyl]-2-methylprop-2-en-1-amine
CID 142030990
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]ethanamine;ethane
CID 142037063

Frequently Asked Questions

What is the IUPAC name of (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine?
The IUPAC name of (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine (CID 144574934) is (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine.
What is the SMILES notation for (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine?
The canonical SMILES for (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine is CC.CC/C(=C\NF)NCc1c(Cl)cccc1C(F)(F)F.[H]N=C.
What is the InChIKey of (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine?
The InChIKey is YRKBZZXHODKWAJ-OVGXCEQFSA-N. The full InChI is InChI=1S/C12H13ClF4N2.C2H6.CH3N/c1-2-8(6-19-17)18-7-9-10(12(14,15)16)4-3-5-11(9)13;2*1-2/h3-6,18-19H,2,7H2,1H3;1-2H3;2H,1H2/b8-6+;;.
What are the key properties of (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine?
(E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine has a molecular weight of 355.81 g/mol, XLogP of 5.47, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-N-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-1-N-fluorobut-1-ene-1,2-diamine;ethane;methanimine is sourced from PubChem (CID 144574934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).