(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide

C16H8ClF6N5O — CID 172979971

IUPAC(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Cl)cc1F
InChIInChI=1S/C16H8ClF6N5O/c17-7-3-8(18)11(27-28-12(5-24)15(25)26)4-13(7)29-14-9(19)1-6(2-10(14)20)16(21,22)23/h1-4,27H,(H3,25,26)/b28-12+
InChIKeyHCCQBVYUVRBRQQ-KVSWJAHQSA-N
MW435.72 g/mol
LogP4.80
Rot. Bonds5

About (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979971) has the molecular formula C16H8ClF6N5O and a molecular weight of 435.72 g/mol. Its IUPAC name is (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide
PubChem CID172979971
Molecular FormulaC16H8ClF6N5O
Molecular Weight435.72 g/mol
Exact Mass435.03
IUPAC Name(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Cl)cc1F
InChIInChI=1S/C16H8ClF6N5O/c17-7-3-8(18)11(27-28-12(5-24)15(25)26)4-13(7)29-14-9(19)1-6(2-10(14)20)16(21,22)23/h1-4,27H,(H3,25,26)/b28-12+
InChIKeyHCCQBVYUVRBRQQ-KVSWJAHQSA-N
XLogP4.80
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.72
LogP ≤ 54.80
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-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979979
(1Z)-2-amino-N-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979975
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
CID 172979974
(1Z)-2-amino-N-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979874
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931806
(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976861
(1Z)-2-amino-N-(4-chloro-2-cyano-5-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979926
(1Z)-2-amino-N-[3-bromo-2-methyl-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172978163
(1Z)-2-amino-N-(5-chloro-2,3-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980243
(1Z)-2-amino-N-(3-chloro-4-ethoxy-5-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980242
(1Z)-2-amino-N-[2,5-difluoro-3-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976168
(1Z)-2-amino-N-[4-fluoro-2-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172931626

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide (CID 172979971) is (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(Oc2c(F)cc(C(F)(F)F)cc2F)c(Cl)cc1F.
What is the InChIKey of (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is HCCQBVYUVRBRQQ-KVSWJAHQSA-N. The full InChI is InChI=1S/C16H8ClF6N5O/c17-7-3-8(18)11(27-28-12(5-24)15(25)26)4-13(7)29-14-9(19)1-6(2-10(14)20)16(21,22)23/h1-4,27H,(H3,25,26)/b28-12+.
What are the key properties of (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 435.72 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).