(1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide

C16H20BF2N5O3 — CID 172979158

IUPAC(1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H20BF2N5O3/c1-15(2)16(3,4)27-17(26-15)9-5-10(7-11(6-9)25-14(18)19)23-24-12(8-20)13(21)22/h5-7,14,23H,1-4H3,(H3,21,22)/b24-12+
InChIKeyNGNVFRHDLHODCT-WYMPLXKRSA-N
MW379.18 g/mol
LogP1.81
Rot. Bonds6

About (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979158) has the molecular formula C16H20BF2N5O3 and a molecular weight of 379.18 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172979158
Molecular FormulaC16H20BF2N5O3
Molecular Weight379.18 g/mol
Exact Mass379.16
IUPAC Name(1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(OC(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C16H20BF2N5O3/c1-15(2)16(3,4)27-17(26-15)9-5-10(7-11(6-9)25-14(18)19)23-24-12(8-20)13(21)22/h5-7,14,23H,1-4H3,(H3,21,22)/b24-12+
InChIKeyNGNVFRHDLHODCT-WYMPLXKRSA-N
XLogP1.81
TPSA125.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.18
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1Z)-2-amino-N-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-N-[2-(difluoromethoxy)-4-methylanilino]-2-iminoethanimidoyl cyanide
CID 172977721
2-[3-(difluoromethoxy)-5-isocyanatophenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169354927
(1Z)-2-amino-N-[3,5-bis(methylsulfonyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978388
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
(1Z)-2-amino-N-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-(3-bromo-5-chloro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977042
(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980242
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172979158) is (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(OC(F)F)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is NGNVFRHDLHODCT-WYMPLXKRSA-N. The full InChI is InChI=1S/C16H20BF2N5O3/c1-15(2)16(3,4)27-17(26-15)9-5-10(7-11(6-9)25-14(18)19)23-24-12(8-20)13(21)22/h5-7,14,23H,1-4H3,(H3,21,22)/b24-12+.
What are the key properties of (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 379.18 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-(difluoromethoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).