(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

C10H7ClF3N5O — CID 172976861

IUPAC(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C10H7ClF3N5O/c11-5-1-4(10(12,13)14)2-6(8(5)20)18-19-7(3-15)9(16)17/h1-2,18,20H,(H3,16,17)/b19-7+
InChIKeyLVURLHWHEHFSCQ-FBCYGCLPSA-N
MW305.65 g/mol
LogP2.29
Rot. Bonds3

About (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976861) has the molecular formula C10H7ClF3N5O and a molecular weight of 305.65 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172976861
Molecular FormulaC10H7ClF3N5O
Molecular Weight305.65 g/mol
Exact Mass305.03
IUPAC Name(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(Cl)c1O
InChIInChI=1S/C10H7ClF3N5O/c11-5-1-4(10(12,13)14)2-6(8(5)20)18-19-7(3-15)9(16)17/h1-2,18,20H,(H3,16,17)/b19-7+
InChIKeyLVURLHWHEHFSCQ-FBCYGCLPSA-N
XLogP2.29
TPSA118.28 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.65
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978163
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172932081
(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979971
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931806
(1Z)-2-amino-2-imino-N-[[3-(trifluoromethyl)dibenzo-p-dioxin-1-yl]amino]ethanimidoyl cyanide
CID 172979370
(1Z)-2-amino-N-[4-fluoro-2-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931626
(1Z)-2-amino-N-[2,5-difluoro-3-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976168
(1Z)-2-amino-N-[2-(2,2-difluoroethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978790
(1Z)-2-amino-N-(5-chloro-2,3-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980243
(1Z)-2-amino-N-(2-chloro-5-cyanoanilino)-2-iminoethanimidoyl cyanide
CID 172931799
(1Z)-2-amino-N-(3-chloro-4-hydroxyanilino)-2-iminoethanimidoyl cyanide
CID 172980240

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide (CID 172976861) is (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(C(F)(F)F)cc(Cl)c1O.
What is the InChIKey of (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is LVURLHWHEHFSCQ-FBCYGCLPSA-N. The full InChI is InChI=1S/C10H7ClF3N5O/c11-5-1-4(10(12,13)14)2-6(8(5)20)18-19-7(3-15)9(16)17/h1-2,18,20H,(H3,16,17)/b19-7+.
What are the key properties of (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 305.65 g/mol, XLogP of 2.29, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).