(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide

C12H9F6N5O — CID 172931741

IUPAC(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H9F6N5O/c13-11(14,15)10(24,12(16,17)18)6-1-3-7(4-2-6)22-23-8(5-19)9(20)21/h1-4,22,24H,(H3,20,21)/b23-8+
InChIKeyHQARIJJBHDYQBS-LIMNOBDPSA-N
MW353.23 g/mol
LogP2.23
Rot. Bonds4

About (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172931741) has the molecular formula C12H9F6N5O and a molecular weight of 353.23 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172931741
Molecular FormulaC12H9F6N5O
Molecular Weight353.23 g/mol
Exact Mass353.07
IUPAC Name(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C12H9F6N5O/c13-11(14,15)10(24,12(16,17)18)6-1-3-7(4-2-6)22-23-8(5-19)9(20)21/h1-4,22,24H,(H3,20,21)/b23-8+
InChIKeyHQARIJJBHDYQBS-LIMNOBDPSA-N
XLogP2.23
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 52.23
H-Bond Donors ≤ 54
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-(4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172931572
(1Z)-2-amino-N-[4-(difluoromethoxy)anilino]-2-iminoethanimidoyl cyanide
CID 172931759
(1Z)-2-amino-N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979874
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012
(1Z)-2-amino-N-(4-ethylsulfanylanilino)-2-iminoethanimidoyl cyanide
CID 172977634
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(3-chloro-4-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172980323
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979979
(1Z)-2-amino-2-imino-N-[4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]anilino]ethanimidoyl cyanide
CID 172977726
(1Z)-2-amino-N-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172977904

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172931741) is (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is HQARIJJBHDYQBS-LIMNOBDPSA-N. The full InChI is InChI=1S/C12H9F6N5O/c13-11(14,15)10(24,12(16,17)18)6-1-3-7(4-2-6)22-23-8(5-19)9(20)21/h1-4,22,24H,(H3,20,21)/b23-8+.
What are the key properties of (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 353.23 g/mol, XLogP of 2.23, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172931741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).