N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide

C16H16F3N3O — CID 146515975

IUPACN-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide
SMILESC=C/N=C(Nc1ccccc1NC(=O)C=C)\C(=C/C)C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-4-11(16(17,18)19)15(20-6-3)22-13-10-8-7-9-12(13)21-14(23)5-2/h4-10H,2-3H2,1H3,(H,20,22)(H,21,23)/b11-4+
InChIKeyYRNJJZFKFMDTIE-NYYWCZLTSA-N
MW323.32 g/mol
LogP4.27
Rot. Bonds5

About N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide

N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide (PubChem CID 146515975) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide
PubChem CID146515975
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC NameN-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide
SMILESC=C/N=C(Nc1ccccc1NC(=O)C=C)\C(=C/C)C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-4-11(16(17,18)19)15(20-6-3)22-13-10-8-7-9-12(13)21-14(23)5-2/h4-10H,2-3H2,1H3,(H,20,22)(H,21,23)/b11-4+
InChIKeyYRNJJZFKFMDTIE-NYYWCZLTSA-N
XLogP4.27
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(prop-2-enoylamino)phenyl]disulfanyl]phenyl]prop-2-enamide
CID 91082426
N-[2-(2-chloropropan-2-yl)phenyl]prop-2-enamide
CID 141155435
N-[2-(difluoromethylsulfanyl)phenyl]prop-2-enamide
CID 43616310
N-(2-propan-2-ylphenyl)prop-2-enamide
CID 23202677
N-[3-(fluoromethyl)-2-methylphenyl]prop-2-enamide
CID 122415346
N-(2-aminophenyl)prop-2-enamide;ethane;molecular hydrogen
CID 145298068
N-(2-butan-2-ylphenyl)prop-2-enamide
CID 60778016
N-[2-[[(Z)-2-methyl-1-(prop-1-en-2-ylamino)but-2-enylidene]amino]phenyl]prop-2-enamide
CID 144683187
N-(5-hydroxynaphthalen-1-yl)prop-2-enamide
CID 43700254
N-(2-ethynylphenyl)prop-2-enamide
CID 130014031
N-(3-methyl-2-propan-2-ylphenyl)prop-2-enamide
CID 177272489
N-[2-[[N-[(1Z)-2-ethyl-3-methylbuta-1,3-dienyl]-C-methylcarbonimidoyl]amino]-4-(trifluoromethyl)phenyl]prop-2-enamide
CID 144709124

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide (CID 146515975) is N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide is C=C/N=C(Nc1ccccc1NC(=O)C=C)\C(=C/C)C(F)(F)F.
What is the InChIKey of N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide?
The InChIKey is YRNJJZFKFMDTIE-NYYWCZLTSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-4-11(16(17,18)19)15(20-6-3)22-13-10-8-7-9-12(13)21-14(23)5-2/h4-10H,2-3H2,1H3,(H,20,22)(H,21,23)/b11-4+.
What are the key properties of N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide?
N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide has a molecular weight of 323.32 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-ethenyl-C-[(E)-1,1,1-trifluorobut-2-en-2-yl]carbonimidoyl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146515975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).