N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide

C13H13F3N2O3 — CID 155311553

IUPACN-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide
SMILESC/C(=N/N(C=O)c1ccc(OC(F)F)cc1)C(C)(F)C=O
InChIInChI=1S/C13H13F3N2O3/c1-9(13(2,16)7-19)17-18(8-20)10-3-5-11(6-4-10)21-12(14)15/h3-8,12H,1-2H3/b17-9-
InChIKeyMUWDIWMRMKVXKN-MFOYZWKCSA-N
MW302.25 g/mol
LogP2.55
Rot. Bonds7

About N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide

N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide (PubChem CID 155311553) has the molecular formula C13H13F3N2O3 and a molecular weight of 302.25 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide
PubChem CID155311553
Molecular FormulaC13H13F3N2O3
Molecular Weight302.25 g/mol
Exact Mass302.09
IUPAC NameN-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide
SMILESC/C(=N/N(C=O)c1ccc(OC(F)F)cc1)C(C)(F)C=O
InChIInChI=1S/C13H13F3N2O3/c1-9(13(2,16)7-19)17-18(8-20)10-3-5-11(6-4-10)21-12(14)15/h3-8,12H,1-2H3/b17-9-
InChIKeyMUWDIWMRMKVXKN-MFOYZWKCSA-N
XLogP2.55
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-[[4-(difluoromethoxy)phenyl]-formylhydrazinylidene]-N-[3-(1,1-difluoropropyl)phenyl]-2-methylbutanamide
CID 155311365
3-[4-(difluoromethoxy)phenyl]-3-(dimethylamino)butanoic acid
CID 64527374
2-[4-(difluoromethoxy)phenyl]-2-methylpropanamide
CID 97057512
3-[4-(difluoromethoxy)phenyl]-3-hydroxybutanoic acid
CID 62395470
4-(difluoromethoxy)benzaldehyde
CID 2736986
methyl 2-[4-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 62214131
(3Z)-3-[[4-(difluoromethoxy)phenyl]-methylhydrazinylidene]-N-[6-(1,1-difluoropropyl)-2-pyridinyl]-2-formylbutanamide
CID 155304070
N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]-4-methoxybenzamide
CID 9359355
methyl N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6113890
[2-methyl-4,6-bis(trifluoromethyl)phenyl] N-[4-(difluoromethoxy)phenyl]-N-methylcarbamate
CID 171507243
2-[[4-(difluoromethoxy)phenyl]methylidene]-3-methylbutanal
CID 79335302
2-[4-(difluoromethoxy)anilino]-2-methylpropanoic acid
CID 114992858

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide (CID 155311553) is N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide is C/C(=N/N(C=O)c1ccc(OC(F)F)cc1)C(C)(F)C=O.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide?
The InChIKey is MUWDIWMRMKVXKN-MFOYZWKCSA-N. The full InChI is InChI=1S/C13H13F3N2O3/c1-9(13(2,16)7-19)17-18(8-20)10-3-5-11(6-4-10)21-12(14)15/h3-8,12H,1-2H3/b17-9-.
What are the key properties of N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide?
N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide has a molecular weight of 302.25 g/mol, XLogP of 2.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(difluoromethoxy)phenyl]-N-[(Z)-(3-fluoro-3-methyl-4-oxobutan-2-ylidene)amino]formamide is sourced from PubChem (CID 155311553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).