methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate

C12H12F4N2O4 — CID 6168777

IUPACmethyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C12H12F4N2O4/c1-6(17-18-12(19)20-2)8-4-3-7(21-10(13)14)5-9(8)22-11(15)16/h3-5,10-11H,1-2H3,(H,18,19)/b17-6-
InChIKeyUISRIIRFFBGTQB-FMQZQXMHSA-N
MW324.23 g/mol
LogP2.97
Rot. Bonds6

About methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate

methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate (PubChem CID 6168777) has the molecular formula C12H12F4N2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate.

Molecular Properties

Compound Namemethyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
PubChem CID6168777
Molecular FormulaC12H12F4N2O4
Molecular Weight324.23 g/mol
Exact Mass324.07
IUPAC Namemethyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
SMILESCOC(=O)N/N=C(/C)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C12H12F4N2O4/c1-6(17-18-12(19)20-2)8-4-3-7(21-10(13)14)5-9(8)22-11(15)16/h3-5,10-11H,1-2H3,(H,18,19)/b17-6-
InChIKeyUISRIIRFFBGTQB-FMQZQXMHSA-N
XLogP2.97
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
1-[1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]-3-cyclohexylthiourea
CID 5062296
methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate
CID 2389128
2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 6258532
[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]urea
CID 9017353
N-[1-[2-(difluoromethoxy)phenyl]ethylideneamino]-2-hydroxybenzamide
CID 3390969
N-[(Z)-1-[2-(difluoromethoxy)-5-methylphenyl]ethylideneamino]-2-(4-methoxyphenoxy)acetamide
CID 9315965
N-[1-(2,4-dimethoxyphenyl)ethylideneamino]-4-fluorobenzamide
CID 78596498
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-4-methoxybenzamide
CID 9359355
N-[(Z)-1-[2-(difluoromethoxy)phenyl]ethylideneamino]-2-(4-fluorophenyl)acetamide
CID 7429040
tert-butyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905642
methyl N-[(E)-1-(2-hydroxy-5-methylphenyl)ethylideneamino]carbamate
CID 135730431

Frequently Asked Questions

What is the IUPAC name of methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate?
The IUPAC name of methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate (CID 6168777) is methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate.
What is the SMILES notation for methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate?
The canonical SMILES for methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate is COC(=O)N/N=C(/C)c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate?
The InChIKey is UISRIIRFFBGTQB-FMQZQXMHSA-N. The full InChI is InChI=1S/C12H12F4N2O4/c1-6(17-18-12(19)20-2)8-4-3-7(21-10(13)14)5-9(8)22-11(15)16/h3-5,10-11H,1-2H3,(H,18,19)/b17-6-.
What are the key properties of methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate?
methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate has a molecular weight of 324.23 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate is sourced from PubChem (CID 6168777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).