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

C12H12F4N2O4 — CID 2389128

IUPACmethyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate
SMILESC=C(NNC(=O)OC)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/h3-5,10-11,17H,1H2,2H3,(H,18,19)
InChIKeyKUXWQUCELVQHQN-UHFFFAOYSA-N
MW324.23 g/mol
LogP2.72
Rot. Bonds7

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

methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate (PubChem CID 2389128) has the molecular formula C12H12F4N2O4 and a molecular weight of 324.23 g/mol. Its IUPAC name is methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate
PubChem CID2389128
Molecular FormulaC12H12F4N2O4
Molecular Weight324.23 g/mol
Exact Mass324.07
IUPAC Namemethyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate
SMILESC=C(NNC(=O)OC)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/h3-5,10-11,17H,1H2,2H3,(H,18,19)
InChIKeyKUXWQUCELVQHQN-UHFFFAOYSA-N
XLogP2.72
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.23
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-[2-(difluoromethoxy)phenyl]ethenylamino]carbamate
CID 2386816
methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6168777
N'-[1-[4-(difluoromethoxy)phenyl]ethenyl]-3,4-dimethoxybenzohydrazide
CID 2435971
2-bromo-1-[4-(difluoromethoxy)-2-methoxyphenyl]propan-1-one
CID 134619118
2,4-bis(difluoromethoxy)-1-methylbenzene
CID 58550750
1-[2-(difluoromethoxy)-4-(trifluoromethoxy)phenyl]propan-1-one
CID 118808993
[2-(difluoromethoxy)-4-methoxyphenyl]-pyridin-2-ylmethanone
CID 118819250
methyl 2-[[2,4-bis(difluoromethoxy)phenyl]methylamino]acetate
CID 43503462
4-(difluoromethoxy)-2-hydroxybenzamide
CID 141002128
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenyl]-4-(3,4-dichlorophenyl)-2-ethylimino-1,3-thiazol-3-amine
CID 2473398
methyl 5-(difluoromethoxy)-2-hydrazinylbenzoate
CID 134649425

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate?
The IUPAC name of methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate (CID 2389128) is methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate.
What is the SMILES notation for methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate?
The canonical SMILES for methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate is C=C(NNC(=O)OC)c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate?
The InChIKey is KUXWQUCELVQHQN-UHFFFAOYSA-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/h3-5,10-11,17H,1H2,2H3,(H,18,19).
What are the key properties of methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate?
methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate has a molecular weight of 324.23 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2,4-bis(difluoromethoxy)phenyl]ethenylamino]carbamate is sourced from PubChem (CID 2389128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).