(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide

C13H15FN6 — CID 172979131

IUPAC(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(F)c1N1CCCC1
InChIInChI=1S/C13H15FN6/c14-9-4-3-5-10(12(9)20-6-1-2-7-20)18-19-11(8-15)13(16)17/h3-5,18H,1-2,6-7H2,(H3,16,17)/b19-11+
InChIKeyLAHYECIVWKSOIS-YBFXNURJSA-N
MW274.30 g/mol
LogP1.65
Rot. Bonds4

About (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide (PubChem CID 172979131) has the molecular formula C13H15FN6 and a molecular weight of 274.30 g/mol. Its IUPAC name is (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide
PubChem CID172979131
Molecular FormulaC13H15FN6
Molecular Weight274.30 g/mol
Exact Mass274.13
IUPAC Name(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(F)c1N1CCCC1
InChIInChI=1S/C13H15FN6/c14-9-4-3-5-10(12(9)20-6-1-2-7-20)18-19-11(8-15)13(16)17/h3-5,18H,1-2,6-7H2,(H3,16,17)/b19-11+
InChIKeyLAHYECIVWKSOIS-YBFXNURJSA-N
XLogP1.65
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.30
LogP ≤ 51.65
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-(2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172976781
2-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-6-fluorobenzoic acid
CID 172980449
(1Z)-2-amino-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]anilino]-2-iminoethanimidoyl cyanide
CID 172977838
(1Z)-2-amino-2-imino-N-(2-morpholin-4-ylanilino)ethanimidoyl cyanide
CID 172976073
(1Z)-2-amino-2-imino-N-(2-iodoanilino)ethanimidoyl cyanide
CID 172980468
(1Z)-2-amino-N-[2-(3,4-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172977146
(1Z)-2-amino-N-[3-chloro-2-[3-(trifluoromethyl)pyrazol-1-yl]anilino]-2-iminoethanimidoyl cyanide
CID 172978217
(1Z)-2-amino-2-imino-N-(2-methylsulfonyl-5-piperidin-1-ylanilino)ethanimidoyl cyanide
CID 172977456
(1Z)-2-amino-N-(3-bromo-2-methylanilino)-2-iminoethanimidoyl cyanide
CID 172980433
(1Z)-2-amino-N-(2-bromo-3-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931872
(1Z)-2-amino-N-(4-cyano-2-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980111
(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-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide (CID 172979131) is (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(F)c1N1CCCC1.
What is the InChIKey of (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide?
The InChIKey is LAHYECIVWKSOIS-YBFXNURJSA-N. The full InChI is InChI=1S/C13H15FN6/c14-9-4-3-5-10(12(9)20-6-1-2-7-20)18-19-11(8-15)13(16)17/h3-5,18H,1-2,6-7H2,(H3,16,17)/b19-11+.
What are the key properties of (1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide has a molecular weight of 274.30 g/mol, XLogP of 1.65, 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-(3-fluoro-2-pyrrolidin-1-ylanilino)-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).