N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide

C17H22F3N5O2 — CID 118638837

IUPACN-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCC/N=N/NC(=C)CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F3N5O2/c1-3-16(26)22-8-5-9-23-25-24-13(2)11-21-12-14-6-4-7-15(10-14)27-17(18,19)20/h3-4,6-7,10,21H,1-2,5,8-9,11-12H2,(H,22,26)(H,23,24)
InChIKeyJJEGAHLOLSUCKB-UHFFFAOYSA-N
MW385.39 g/mol
LogP2.84
Rot. Bonds12

About N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide

N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide (PubChem CID 118638837) has the molecular formula C17H22F3N5O2 and a molecular weight of 385.39 g/mol. Its IUPAC name is N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide
PubChem CID118638837
Molecular FormulaC17H22F3N5O2
Molecular Weight385.39 g/mol
Exact Mass385.17
IUPAC NameN-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCCC/N=N/NC(=C)CNCc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C17H22F3N5O2/c1-3-16(26)22-8-5-9-23-25-24-13(2)11-21-12-14-6-4-7-15(10-14)27-17(18,19)20/h3-4,6-7,10,21H,1-2,5,8-9,11-12H2,(H,22,26)(H,23,24)
InChIKeyJJEGAHLOLSUCKB-UHFFFAOYSA-N
XLogP2.84
TPSA87.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-propan-2-yl-2-[[3-(trifluoromethoxy)phenyl]methylamino]acetamide
CID 103643810
hept-6-enyl N-[[3-(trifluoromethoxy)phenyl]methyl]carbamate
CID 170199403
2-[2-[[3-(trifluoromethoxy)phenyl]methylamino]ethoxy]acetamide
CID 106236424
1-(3-fluorobut-3-enyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 169150586
N-[2-[3-(trifluoromethoxy)phenyl]ethyl]buta-2,3-dienamide
CID 176540180
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-2-ol
CID 107267934
N-[[3-(trifluoromethoxy)phenyl]methyl]butan-1-amine
CID 83304199
1-[[3-(trifluoromethoxy)phenyl]methyl]-3-[3-(trifluoromethyl)but-3-enyl]urea
CID 169150598
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
[[3-(trifluoromethoxy)phenyl]methylamino]methanethiol
CID 59517995
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide?
The IUPAC name of N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide (CID 118638837) is N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide?
The canonical SMILES for N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide is C=CC(=O)NCCC/N=N/NC(=C)CNCc1cccc(OC(F)(F)F)c1.
What is the InChIKey of N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide?
The InChIKey is JJEGAHLOLSUCKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N5O2/c1-3-16(26)22-8-5-9-23-25-24-13(2)11-21-12-14-6-4-7-15(10-14)27-17(18,19)20/h3-4,6-7,10,21H,1-2,5,8-9,11-12H2,(H,22,26)(H,23,24).
What are the key properties of N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide?
N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide has a molecular weight of 385.39 g/mol, XLogP of 2.84, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[[3-(trifluoromethoxy)phenyl]methylamino]prop-1-en-2-ylamino]diazenyl]propyl]prop-2-enamide is sourced from PubChem (CID 118638837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).