(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide

C10H9F2N5O — CID 172977132

IUPAC(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(F)ccc(OC)c1F
InChIInChI=1S/C10H9F2N5O/c1-18-7-3-2-5(11)9(8(7)12)17-16-6(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)/b16-6+
InChIKeyBUULXWVESINEMG-OMCISZLKSA-N
MW253.21 g/mol
LogP1.20
Rot. Bonds4

About (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172977132) has the molecular formula C10H9F2N5O and a molecular weight of 253.21 g/mol. Its IUPAC name is (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide
PubChem CID172977132
Molecular FormulaC10H9F2N5O
Molecular Weight253.21 g/mol
Exact Mass253.08
IUPAC Name(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(F)ccc(OC)c1F
InChIInChI=1S/C10H9F2N5O/c1-18-7-3-2-5(11)9(8(7)12)17-16-6(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)/b16-6+
InChIKeyBUULXWVESINEMG-OMCISZLKSA-N
XLogP1.20
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', '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-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
(1Z)-2-amino-N-[2-fluoro-6-(2-methoxyethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172978296
(1Z)-2-amino-N-(2-cyano-6-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977399
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172979974
(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979644
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
(1Z)-2-amino-2-imino-N-(2-methoxy-5-phenylanilino)ethanimidoyl cyanide
CID 172932129
(1Z)-2-amino-N-[4-(dimethylamino)-2-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172977383
(1Z)-2-amino-N-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-N-(5-chloro-2,3-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980243
(1Z)-2-amino-N-(5-bromo-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931715

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide (CID 172977132) is (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(F)ccc(OC)c1F.
What is the InChIKey of (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is BUULXWVESINEMG-OMCISZLKSA-N. The full InChI is InChI=1S/C10H9F2N5O/c1-18-7-3-2-5(11)9(8(7)12)17-16-6(4-13)10(14)15/h2-3,17H,1H3,(H3,14,15)/b16-6+.
What are the key properties of (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 253.21 g/mol, XLogP of 1.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172977132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).