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

C17H12F5N5O2 — CID 172979974

IUPAC(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OC)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H12F5N5O2/c1-28-13-3-2-9(26-27-12(7-23)16(24)25)6-14(13)29-15-10(18)4-8(5-11(15)19)17(20,21)22/h2-6,26H,1H3,(H3,24,25)/b27-12+
InChIKeyXZYRGUMNFRDEQY-KKMKTNMSSA-N
MW413.31 g/mol
LogP4.01
Rot. Bonds6

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

(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172979974) has the molecular formula C17H12F5N5O2 and a molecular weight of 413.31 g/mol. Its IUPAC name is (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
PubChem CID172979974
Molecular FormulaC17H12F5N5O2
Molecular Weight413.31 g/mol
Exact Mass413.09
IUPAC Name(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1ccc(OC)c(Oc2c(F)cc(C(F)(F)F)cc2F)c1
InChIInChI=1S/C17H12F5N5O2/c1-28-13-3-2-9(26-27-12(7-23)16(24)25)6-14(13)29-15-10(18)4-8(5-11(15)19)17(20,21)22/h2-6,26H,1H3,(H3,24,25)/b27-12+
InChIKeyXZYRGUMNFRDEQY-KKMKTNMSSA-N
XLogP4.01
TPSA116.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[4-[2,6-difluoro-4-(trifluoromethyl)phenoxy]anilino]-2-iminoethanimidoyl cyanide
CID 172979874
(1Z)-2-amino-N-(3-fluoro-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172980256
2-[[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]methylidene]propanedinitrile
CID 168545196
(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
5-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172976196
(1Z)-2-amino-N-(3-ethenyl-4-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172979644
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-2-methoxybenzoic acid
CID 172931853
(1Z)-2-amino-N-(2,6-difluoro-3-methoxyanilino)-2-iminoethanimidoyl cyanide
CID 172977132
(1Z)-2-amino-2-imino-N-[3-methoxy-4-(tetrazol-1-yl)anilino]ethanimidoyl cyanide
CID 172978506
(1Z)-2-amino-2-imino-N-[4-(4-methoxyphenoxy)anilino]ethanimidoyl cyanide
CID 172932012

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide (CID 172979974) is (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1ccc(OC)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-methoxyanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is XZYRGUMNFRDEQY-KKMKTNMSSA-N. The full InChI is InChI=1S/C17H12F5N5O2/c1-28-13-3-2-9(26-27-12(7-23)16(24)25)6-14(13)29-15-10(18)4-8(5-11(15)19)17(20,21)22/h2-6,26H,1H3,(H3,24,25)/b27-12+.
What are the key properties of (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 413.31 g/mol, XLogP of 4.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[3-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-4-methoxyanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172979974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).