[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide

C20H8F6N4 — CID 163875317

IUPAC[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide
SMILESN#C/N=C1/C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C/C(=N\C#N)c2ccccc21
InChIInChI=1S/C20H8F6N4/c21-19(22,23)12-5-11(6-13(7-12)20(24,25)26)16-8-17(29-9-27)14-3-1-2-4-15(14)18(16)30-10-28/h1-8H/b29-17+,30-18+
InChIKeyPOIWCFDBNVOASI-YAGSLNJISA-N
MW418.30 g/mol
LogP5.36
Rot. Bonds1

About [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide

[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide (PubChem CID 163875317) has the molecular formula C20H8F6N4 and a molecular weight of 418.30 g/mol. Its IUPAC name is [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide.

Molecular Properties

Compound Name[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide
PubChem CID163875317
Molecular FormulaC20H8F6N4
Molecular Weight418.30 g/mol
Exact Mass418.07
IUPAC Name[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide
SMILESN#C/N=C1/C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C/C(=N\C#N)c2ccccc21
InChIInChI=1S/C20H8F6N4/c21-19(22,23)12-5-11(6-13(7-12)20(24,25)26)16-8-17(29-9-27)14-3-1-2-4-15(14)18(16)30-10-28/h1-8H/b29-17+,30-18+
InChIKeyPOIWCFDBNVOASI-YAGSLNJISA-N
XLogP5.36
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.30
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

[2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminocyclohexa-2,5-dien-1-ylidene]cyanamide
CID 118121487
[2-[3,5-bis(trifluoromethyl)phenoxy]-4-cyanoimino-5-[3-(trifluoromethyl)phenoxy]cyclohexa-2,5-dien-1-ylidene]cyanamide
CID 89281139
[2,3,7,8-tetrakis[3,5-bis(trifluoromethyl)phenyl]-5-isocyanoiminopyrazino[2,3-g]quinoxalin-10-ylidene]cyanamide
CID 59408424
[2,7-bis[2-fluoro-4-(trifluoromethyl)phenyl]fluoren-9-ylidene]cyanamide
CID 88562664
[10-imino-2,6-bis(trifluoromethyl)anthracen-9-ylidene]cyanamide
CID 89258727
1,3-bis[3,5-bis(trifluoromethyl)phenyl]-2-methylbenzene
CID 163637967
[2,3,6,7-tetrakis(trifluoromethyl)fluoren-9-ylidene]cyanamide
CID 153207602
[2,7-bis(2-fluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194482
4-[3,5-bis(trifluoromethyl)phenyl]benzonitrile
CID 11381476
1-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]-3,5-bis(trifluoromethyl)benzene
CID 163216983
4-[3,5-bis(trifluoromethyl)phenyl]-N-[4-[3,5-bis(trifluoromethyl)phenyl]naphthalen-1-yl]naphthalen-1-amine
CID 162717087
1-[2-(diphenylmethyl)phenyl]-3,5-bis(trifluoromethyl)benzene
CID 175242058

Frequently Asked Questions

What is the IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide?
The IUPAC name of [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide (CID 163875317) is [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide.
What is the SMILES notation for [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide?
The canonical SMILES for [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide is N#C/N=C1/C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)=C/C(=N\C#N)c2ccccc21.
What is the InChIKey of [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide?
The InChIKey is POIWCFDBNVOASI-YAGSLNJISA-N. The full InChI is InChI=1S/C20H8F6N4/c21-19(22,23)12-5-11(6-13(7-12)20(24,25)26)16-8-17(29-9-27)14-3-1-2-4-15(14)18(16)30-10-28/h1-8H/b29-17+,30-18+.
What are the key properties of [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide?
[2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide has a molecular weight of 418.30 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3,5-bis(trifluoromethyl)phenyl]-4-cyanoiminonaphthalen-1-ylidene]cyanamide is sourced from PubChem (CID 163875317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).