1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one

C34H53F2N3O2 — CID 143824000

IUPAC1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one
SMILESC=C(/N=C(OC)/C(N)=C(/C)CC(CCC)CCC)c1ccccc1F.CC(C)=O.CC(C)c1ccccc1F.CN
InChIInChI=1S/C21H31FN2O.C9H11F.C3H6O.CH5N/c1-6-10-17(11-7-2)14-15(3)20(23)21(25-5)24-16(4)18-12-8-9-13-19(18)22;1-7(2)8-5-3-4-6-9(8)10;1-3(2)4;1-2/h8-9,12-13,17H,4,6-7,10-11,14,23H2,1-3,5H3;3-7H,1-2H3;1-2H3;2H2,1H3/b20-15+,24-21-;;;
InChIKeyUSOJZZCQABFUHA-LRVUPWPSSA-N
MW573.81 g/mol
LogP8.80
Rot. Bonds10

About 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one

1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one (PubChem CID 143824000) has the molecular formula C34H53F2N3O2 and a molecular weight of 573.81 g/mol. Its IUPAC name is 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one.

Molecular Properties

Compound Name1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one
PubChem CID143824000
Molecular FormulaC34H53F2N3O2
Molecular Weight573.81 g/mol
Exact Mass573.41
IUPAC Name1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one
SMILESC=C(/N=C(OC)/C(N)=C(/C)CC(CCC)CCC)c1ccccc1F.CC(C)=O.CC(C)c1ccccc1F.CN
InChIInChI=1S/C21H31FN2O.C9H11F.C3H6O.CH5N/c1-6-10-17(11-7-2)14-15(3)20(23)21(25-5)24-16(4)18-12-8-9-13-19(18)22;1-7(2)8-5-3-4-6-9(8)10;1-3(2)4;1-2/h8-9,12-13,17H,4,6-7,10-11,14,23H2,1-3,5H3;3-7H,1-2H3;1-2H3;2H2,1H3/b20-15+,24-21-;;;
InChIKeyUSOJZZCQABFUHA-LRVUPWPSSA-N
XLogP8.80
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.81
LogP ≤ 58.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-3-[2-(2-fluorophenyl)ethyl]-2-(methyldiazenyl)-N-[(E)-1-phenylbut-1-enyl]hept-2-enimidate
CID 143823979
methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate
CID 143824001

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one?
The IUPAC name of 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one (CID 143824000) is 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one.
What is the SMILES notation for 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one?
The canonical SMILES for 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one is C=C(/N=C(OC)/C(N)=C(/C)CC(CCC)CCC)c1ccccc1F.CC(C)=O.CC(C)c1ccccc1F.CN.
What is the InChIKey of 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one?
The InChIKey is USOJZZCQABFUHA-LRVUPWPSSA-N. The full InChI is InChI=1S/C21H31FN2O.C9H11F.C3H6O.CH5N/c1-6-10-17(11-7-2)14-15(3)20(23)21(25-5)24-16(4)18-12-8-9-13-19(18)22;1-7(2)8-5-3-4-6-9(8)10;1-3(2)4;1-2/h8-9,12-13,17H,4,6-7,10-11,14,23H2,1-3,5H3;3-7H,1-2H3;1-2H3;2H2,1H3/b20-15+,24-21-;;;.
What are the key properties of 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one?
1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one has a molecular weight of 573.81 g/mol, XLogP of 8.80, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-propan-2-ylbenzene;methanamine;methyl (E)-2-amino-N-[1-(2-fluorophenyl)ethenyl]-3-methyl-5-propyloct-2-enimidate;propan-2-one is sourced from PubChem (CID 143824000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).