(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide

C12H6Cl2F7N5 — CID 172932081

IUPAC(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl2F7N5/c13-5-1-4(10(15,11(16,17)18)12(19,20)21)2-6(14)8(5)26-25-7(3-22)9(23)24/h1-2,26H,(H3,23,24)/b25-7+
InChIKeyOXCLSQPMOPUXPO-JRXWSOMVSA-N
MW424.11 g/mol
LogP4.51
Rot. Bonds4

About (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide (PubChem CID 172932081) has the molecular formula C12H6Cl2F7N5 and a molecular weight of 424.11 g/mol. Its IUPAC name is (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
PubChem CID172932081
Molecular FormulaC12H6Cl2F7N5
Molecular Weight424.11 g/mol
Exact Mass422.99
IUPAC Name(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl
InChIInChI=1S/C12H6Cl2F7N5/c13-5-1-4(10(15,11(16,17)18)12(19,20)21)2-6(14)8(5)26-25-7(3-22)9(23)24/h1-2,26H,(H3,23,24)/b25-7+
InChIKeyOXCLSQPMOPUXPO-JRXWSOMVSA-N
XLogP4.51
TPSA98.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.11
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

(1E)-2-amino-N-(2,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 162440498
(1Z)-2-amino-N-[3-chloro-2-hydroxy-5-(trifluoromethyl)anilino]-2-iminoethanimidoyl cyanide
CID 172976861
(1Z)-2-amino-N-(2,4-dichloro-6-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931915
(1Z)-2-amino-N-(2,4-dibromo-3,6-dichloroanilino)-2-iminoethanimidoyl cyanide
CID 172932026
(1Z)-2-amino-N-(6-bromo-2,4-dichloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172979841
(1Z)-2-amino-N-(4,6-dibromo-2-chloro-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978006
(1Z)-2-amino-N-(4-tert-butyl-2-chloroanilino)-2-iminoethanimidoyl cyanide
CID 172976470
(1Z)-2-amino-N-(2-bromo-4-chloro-3,6-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172978312
(1Z)-2-amino-N-(5-chloro-2,4-difluoroanilino)-2-iminoethanimidoyl cyanide
CID 172931806
(1Z)-2-amino-N-(3-chloro-4-methylanilino)-2-iminoethanimidoyl cyanide
CID 172931907
(1Z)-2-amino-N-(6-bromo-4-chloro-2-cyano-3-fluoroanilino)-2-iminoethanimidoyl cyanide
CID 172977454
(1Z)-2-amino-N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)anilino]-2-iminoethanimidoyl cyanide
CID 172931741

Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide (CID 172932081) is (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1c(Cl)cc(C(F)(C(F)(F)F)C(F)(F)F)cc1Cl.
What is the InChIKey of (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
The InChIKey is OXCLSQPMOPUXPO-JRXWSOMVSA-N. The full InChI is InChI=1S/C12H6Cl2F7N5/c13-5-1-4(10(15,11(16,17)18)12(19,20)21)2-6(14)8(5)26-25-7(3-22)9(23)24/h1-2,26H,(H3,23,24)/b25-7+.
What are the key properties of (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide has a molecular weight of 424.11 g/mol, XLogP of 4.51, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)anilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172932081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).