ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate

C13H16F2N2O3 — CID 4573633

IUPACethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
SMILESCCOC(=O)NN=C(CC)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2N2O3/c1-3-11(16-17-13(18)19-4-2)9-5-7-10(8-6-9)20-12(14)15/h5-8,12H,3-4H2,1-2H3,(H,17,18)
InChIKeyODRWILQGFQDRTO-UHFFFAOYSA-N
MW286.28 g/mol
LogP3.15
Rot. Bonds6

About ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate

ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate (PubChem CID 4573633) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
PubChem CID4573633
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Nameethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate
SMILESCCOC(=O)NN=C(CC)c1ccc(OC(F)F)cc1
InChIInChI=1S/C13H16F2N2O3/c1-3-11(16-17-13(18)19-4-2)9-5-7-10(8-6-9)20-12(14)15/h5-8,12H,3-4H2,1-2H3,(H,17,18)
InChIKeyODRWILQGFQDRTO-UHFFFAOYSA-N
XLogP3.15
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

ethyl N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]carbamate
CID 9075932
1-[1-[4-(difluoromethoxy)phenyl]propylideneamino]-3-(2,3-dimethylphenyl)thiourea
CID 5015170
ethyl N-[(E)-[2,4-bis(difluoromethoxy)phenyl]methylideneamino]carbamate
CID 6905460
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
ethyl N-[[1-(4-chlorophenyl)-2-hydroxyethylidene]amino]carbamate
CID 86662431
N-[(E)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 6177739
N-[(Z)-1-[4-(difluoromethoxy)phenyl]propylideneamino]-1H-benzimidazol-2-amine
CID 6529655
ethyl 2-chloro-2-[[4-(difluoromethoxy)phenyl]hydrazinylidene]acetate
CID 86674809
tert-butyl N-[(Z)-1-(4-methylphenyl)propylideneamino]carbamate
CID 9074587
ethyl N-[3-(difluoromethoxy)phenyl]carbamate
CID 61062462
ethyl 4-[[4-(difluoromethoxy)benzoyl]amino]benzoate
CID 2677138
2-[4-[(Z)-C-ethyl-N-(methoxycarbonylamino)carbonimidoyl]phenoxy]acetate
CID 9075506

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate?
The IUPAC name of ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate (CID 4573633) is ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate.
What is the SMILES notation for ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate?
The canonical SMILES for ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate is CCOC(=O)NN=C(CC)c1ccc(OC(F)F)cc1.
What is the InChIKey of ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate?
The InChIKey is ODRWILQGFQDRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-3-11(16-17-13(18)19-4-2)9-5-7-10(8-6-9)20-12(14)15/h5-8,12H,3-4H2,1-2H3,(H,17,18).
What are the key properties of ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate?
ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate has a molecular weight of 286.28 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[4-(difluoromethoxy)phenyl]propylideneamino]carbamate is sourced from PubChem (CID 4573633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).