tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate

C20H27Cl2FN2O2 — CID 172764186

IUPACtert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate
SMILESCC(C)(CC/C(F)=C/CNC(=O)OC(C)(C)C)/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H27Cl2FN2O2/c1-19(2,3)27-18(26)24-11-9-16(23)8-10-20(4,5)25-13-14-6-7-15(21)12-17(14)22/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,24,26)/b16-9-,25-13+
InChIKeyMCADAUXSVSUWFA-XQWKVNDMSA-N
MW417.35 g/mol
LogP6.35
Rot. Bonds7

About tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate

tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate (PubChem CID 172764186) has the molecular formula C20H27Cl2FN2O2 and a molecular weight of 417.35 g/mol. Its IUPAC name is tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate
PubChem CID172764186
Molecular FormulaC20H27Cl2FN2O2
Molecular Weight417.35 g/mol
Exact Mass416.14
IUPAC Nametert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate
SMILESCC(C)(CC/C(F)=C/CNC(=O)OC(C)(C)C)/N=C/c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H27Cl2FN2O2/c1-19(2,3)27-18(26)24-11-9-16(23)8-10-20(4,5)25-13-14-6-7-15(21)12-17(14)22/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,24,26)/b16-9-,25-13+
InChIKeyMCADAUXSVSUWFA-XQWKVNDMSA-N
XLogP6.35
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.35
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate (CID 172764186) is tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate is CC(C)(CC/C(F)=C/CNC(=O)OC(C)(C)C)/N=C/c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate?
The InChIKey is MCADAUXSVSUWFA-XQWKVNDMSA-N. The full InChI is InChI=1S/C20H27Cl2FN2O2/c1-19(2,3)27-18(26)24-11-9-16(23)8-10-20(4,5)25-13-14-6-7-15(21)12-17(14)22/h6-7,9,12-13H,8,10-11H2,1-5H3,(H,24,26)/b16-9-,25-13+.
What are the key properties of tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate?
tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate has a molecular weight of 417.35 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(Z)-6-[(2,4-dichlorophenyl)methylideneamino]-3-fluoro-6-methylhept-2-enyl]carbamate is sourced from PubChem (CID 172764186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).