(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide

C16H9F6N5O — CID 172979979

IUPAC(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C16H9F6N5O/c17-9-2-1-8(26-27-12(6-23)15(24)25)5-13(9)28-14-10(18)3-7(4-11(14)19)16(20,21)22/h1-5,26H,(H3,24,25)/b27-12+
InChIKeyJNDDIYXZVPNBEZ-KKMKTNMSSA-N
MW401.27 g/mol
LogP4.14
Rot. Bonds5

About (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979979) has the molecular formula C16H9F6N5O and a molecular weight of 401.27 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
PubChem CID172979979
Molecular FormulaC16H9F6N5O
Molecular Weight401.27 g/mol
Exact Mass401.07
IUPAC Name(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C16H9F6N5O/c17-9-2-1-8(26-27-12(6-23)15(24)25)5-13(9)28-14-10(18)3-7(4-11(14)19)16(20,21)22/h1-5,26H,(H3,24,25)/b27-12+
InChIKeyJNDDIYXZVPNBEZ-KKMKTNMSSA-N
XLogP4.14
TPSA107.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.27
LogP ≤ 54.14
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-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-[4-chloro-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-2-fluoroanilino]-2-iminoethanimidoyl cyanide
CID 172979971
(1Z)-2-amino-N-[2-bromo-5-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979975
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]methylidene]propanedinitrile
CID 168545200
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
2-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610420
(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172931741
tert-butyl N-[5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-fluorophenyl]carbamate
CID 172977703
(1Z)-2-amino-N-(3,5-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172980258
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
(1Z)-2-amino-N-[3-(cyclopropylmethoxy)-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172979671

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide (CID 172979979) is (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(F)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1.
What is the InChIKey of (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is JNDDIYXZVPNBEZ-KKMKTNMSSA-N. The full InChI is InChI=1S/C16H9F6N5O/c17-9-2-1-8(26-27-12(6-23)15(24)25)5-13(9)28-14-10(18)3-7(4-11(14)19)16(20,21)22/h1-5,26H,(H3,24,25)/b27-12+.
What are the key properties of (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 401.27 g/mol, XLogP of 4.14, 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-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-fluoroanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).