(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide

C15H12FN5 — CID 172979314

IUPAC(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C15H12FN5/c16-12-5-1-3-10(7-12)11-4-2-6-13(8-11)20-21-14(9-17)15(18)19/h1-8,20H,(H3,18,19)/b21-14+
InChIKeyZBRODCVBLWGRKY-KGENOOAVSA-N
MW281.29 g/mol
LogP2.72
Rot. Bonds4

About (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979314) has the molecular formula C15H12FN5 and a molecular weight of 281.29 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172979314
Molecular FormulaC15H12FN5
Molecular Weight281.29 g/mol
Exact Mass281.11
IUPAC Name(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C15H12FN5/c16-12-5-1-3-10(7-12)11-4-2-6-13(8-11)20-21-14(9-17)15(18)19/h1-8,20H,(H3,18,19)/b21-14+
InChIKeyZBRODCVBLWGRKY-KGENOOAVSA-N
XLogP2.72
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(4-cyanophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978039
4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoic acid
CID 172977638
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-2-imino-N-(3-propan-2-ylanilino)ethanimidoyl cyanide
CID 172980200
(1Z)-2-amino-N-[3-(1H-imidazol-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172980221
(1Z)-2-amino-2-imino-N-[3-(1-methylpyrazol-3-yl)anilino]ethanimidoyl cyanide
CID 172979894
(1Z)-2-amino-2-imino-N-[3-(2-phenyl-1,3-thiazol-4-yl)anilino]ethanimidoyl cyanide
CID 172979286
propan-2-yl 4-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]benzoate
CID 172977339
(1Z)-2-amino-N-[3-(2-ethyltetrazol-5-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172976265
(1Z)-2-amino-N-[2-(3,5-difluorophenyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979840
(1Z)-2-amino-N-[3-(cyclopropanecarbonylamino)anilino]-2-iminoethanimidoyl cyanide
CID 172976419
(1Z)-2-amino-2-imino-N-[3-(4-pyridin-4-yl-1,3-thiazol-2-yl)anilino]ethanimidoyl cyanide
CID 172978503

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide (CID 172979314) is (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is ZBRODCVBLWGRKY-KGENOOAVSA-N. The full InChI is InChI=1S/C15H12FN5/c16-12-5-1-3-10(7-12)11-4-2-6-13(8-11)20-21-14(9-17)15(18)19/h1-8,20H,(H3,18,19)/b21-14+.
What are the key properties of (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 281.29 g/mol, XLogP of 2.72, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-(3-fluorophenyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).