[10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide

C17H7F6N3 — CID 89258727

IUPAC[10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide
SMILES[H]/N=C1/c2cc(C(F)(F)F)ccc2/C(=N\C#N)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H7F6N3/c18-16(19,20)8-2-4-11-12(5-8)14(25)10-3-1-9(17(21,22)23)6-13(10)15(11)26-7-24/h1-6,25H/b25-14+,26-15+
InChIKeyALASEENFPYEMKS-LVSXPEEVSA-N
MW367.25 g/mol
LogP4.77
Rot. Bonds

About [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide

[10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide (PubChem CID 89258727) has the molecular formula C17H7F6N3 and a molecular weight of 367.25 g/mol. Its IUPAC name is [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide.

Molecular Properties

Compound Name[10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide
PubChem CID89258727
Molecular FormulaC17H7F6N3
Molecular Weight367.25 g/mol
Exact Mass367.05
IUPAC Name[10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide
SMILES[H]/N=C1/c2cc(C(F)(F)F)ccc2/C(=N\C#N)c2cc(C(F)(F)F)ccc21
InChIInChI=1S/C17H7F6N3/c18-16(19,20)8-2-4-11-12(5-8)14(25)10-3-1-9(17(21,22)23)6-13(10)15(11)26-7-24/h1-6,25H/b25-14+,26-15+
InChIKeyALASEENFPYEMKS-LVSXPEEVSA-N
XLogP4.77
TPSA60.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.25
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[2,7-bis[2-fluoro-4-(trifluoromethyl)phenyl]fluoren-9-ylidene]cyanamide
CID 88562664
[2,3,6,7-tetrakis(trifluoromethyl)fluoren-9-ylidene]cyanamide
CID 153207602
[10-cyanoimino-2,8-bis(trifluoromethyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 90206169
[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide
CID 163875317
(2,5-dichloro-3,6-difluoro-4-iminocyclohexa-2,5-dien-1-ylidene)cyanamide
CID 144604969
[6-imino-5,11-diphenyl-2,8-bis(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 144950147
[10-cyanoimino-2-(fluoromethyl)-6-methylanthracen-9-ylidene]cyanamide
CID 89039520
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
2-[2,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 2773227
[2,7-dipyridin-2-yl-3,6-bis(trifluoromethyl)fluoren-9-ylidene]cyanamide
CID 154028921
[2,7-bis(2-fluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194482
2-cyclopropyl-4-(trifluoromethyl)benzonitrile
CID 90241288

Frequently Asked Questions

What is the IUPAC name of [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide?
The IUPAC name of [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide (CID 89258727) is [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide.
What is the SMILES notation for [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide?
The canonical SMILES for [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide is [H]/N=C1/c2cc(C(F)(F)F)ccc2/C(=N\C#N)c2cc(C(F)(F)F)ccc21.
What is the InChIKey of [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide?
The InChIKey is ALASEENFPYEMKS-LVSXPEEVSA-N. The full InChI is InChI=1S/C17H7F6N3/c18-16(19,20)8-2-4-11-12(5-8)14(25)10-3-1-9(17(21,22)23)6-13(10)15(11)26-7-24/h1-6,25H/b25-14+,26-15+.
What are the key properties of [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide?
[10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide has a molecular weight of 367.25 g/mol, XLogP of 4.77, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide is sourced from PubChem (CID 89258727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).