2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide

C18H15F4N5O3 — CID 6258532

IUPAC2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)Cn1nnc2ccccc21)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C18H15F4N5O3/c1-10(12-7-6-11(29-17(19)20)8-15(12)30-18(21)22)23-25-16(28)9-27-14-5-3-2-4-13(14)24-26-27/h2-8,17-18H,9H2,1H3,(H,25,28)/b23-10-
InChIKeyLAUBKWDPFPGIMO-RMORIDSASA-N
MW425.34 g/mol
LogP3.17
Rot. Bonds8

About 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide

2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide (PubChem CID 6258532) has the molecular formula C18H15F4N5O3 and a molecular weight of 425.34 g/mol. Its IUPAC name is 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide
PubChem CID6258532
Molecular FormulaC18H15F4N5O3
Molecular Weight425.34 g/mol
Exact Mass425.11
IUPAC Name2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide
SMILESC/C(=N/NC(=O)Cn1nnc2ccccc21)c1ccc(OC(F)F)cc1OC(F)F
InChIInChI=1S/C18H15F4N5O3/c1-10(12-7-6-11(29-17(19)20)8-15(12)30-18(21)22)23-25-16(28)9-27-14-5-3-2-4-13(14)24-26-27/h2-8,17-18H,9H2,1H3,(H,25,28)/b23-10-
InChIKeyLAUBKWDPFPGIMO-RMORIDSASA-N
XLogP3.17
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(difluoromethoxy)phenyl]ethylideneamino]acetamide
CID 8975359
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-methoxyphenyl)ethylideneamino]acetamide
CID 8975052
2-(benzotriazol-1-yl)-N-[(Z)-1-(2-chlorophenyl)ethylideneamino]acetamide
CID 6050680
2-(benzotriazol-1-yl)-N-[(Z)-1-(2,5-dimethylthiophen-3-yl)ethylideneamino]acetamide
CID 8975909
[4-[(Z)-N-[[2-(benzotriazol-1-yl)acetyl]amino]-C-methylcarbonimidoyl]phenyl] acetate
CID 5435004
2-(benzotriazol-1-yl)-N-[(Z)-1,1-diphenylpropan-2-ylideneamino]acetamide
CID 8975762
2-(benzotriazol-1-yl)-N-[1-(3-methoxyphenyl)ethylideneamino]acetamide
CID 5080469
methyl N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]carbamate
CID 6168777
2-(benzotriazol-1-yl)-N-[1-(4-hydroxy-3-methoxyphenyl)ethylideneamino]acetamide
CID 4259010
2-(benzotriazol-1-yl)-N-[1-(3-bromophenyl)ethylideneamino]acetamide
CID 4259013
2-(benzotriazol-1-yl)-N-[(Z)-1-[4-(dimethylamino)phenyl]ethylideneamino]acetamide
CID 8976213
2-(benzotriazol-1-yl)-N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]acetamide
CID 46421001

Frequently Asked Questions

What is the IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide?
The IUPAC name of 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide (CID 6258532) is 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide.
What is the SMILES notation for 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide?
The canonical SMILES for 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide is C/C(=N/NC(=O)Cn1nnc2ccccc21)c1ccc(OC(F)F)cc1OC(F)F.
What is the InChIKey of 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide?
The InChIKey is LAUBKWDPFPGIMO-RMORIDSASA-N. The full InChI is InChI=1S/C18H15F4N5O3/c1-10(12-7-6-11(29-17(19)20)8-15(12)30-18(21)22)23-25-16(28)9-27-14-5-3-2-4-13(14)24-26-27/h2-8,17-18H,9H2,1H3,(H,25,28)/b23-10-.
What are the key properties of 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide?
2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide has a molecular weight of 425.34 g/mol, XLogP of 3.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzotriazol-1-yl)-N-[(Z)-1-[2,4-bis(difluoromethoxy)phenyl]ethylideneamino]acetamide is sourced from PubChem (CID 6258532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).