(2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile

C26H10F12N2 — CID 118121424

IUPAC(2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile
SMILESN#C/C(=c1/cc(-c2ccc(C(F)(F)F)cc2)/c(=C(\C#N)C(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C26H10F12N2/c27-23(28,29)15-5-1-13(2-6-15)17-9-20(22(12-40)26(36,37)38)18(10-19(17)21(11-39)25(33,34)35)14-3-7-16(8-4-14)24(30,31)32/h1-10H/b21-19+,22-20+
InChIKeyNUZYUCOWXYEKKE-FLFKKZLDSA-N
MW578.36 g/mol
LogP7.53
Rot. Bonds2

About (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile

(2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile (PubChem CID 118121424) has the molecular formula C26H10F12N2 and a molecular weight of 578.36 g/mol. Its IUPAC name is (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name(2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile
PubChem CID118121424
Molecular FormulaC26H10F12N2
Molecular Weight578.36 g/mol
Exact Mass578.07
IUPAC Name(2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile
SMILESN#C/C(=c1/cc(-c2ccc(C(F)(F)F)cc2)/c(=C(\C#N)C(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C26H10F12N2/c27-23(28,29)15-5-1-13(2-6-15)17-9-20(22(12-40)26(36,37)38)18(10-19(17)21(11-39)25(33,34)35)14-3-7-16(8-4-14)24(30,31)32/h1-10H/b21-19+,22-20+
InChIKeyNUZYUCOWXYEKKE-FLFKKZLDSA-N
XLogP7.53
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.36
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile with MolForge

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Related Compounds

2-hydroxy-4-[4-(trifluoromethyl)phenyl]benzonitrile
CID 53220126
2-(4-tert-butylphenyl)-4-(trifluoromethyl)benzonitrile
CID 58873357
(2Z)-2-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[[3,5-bis(trifluoromethyl)phenyl]-cyanomethylidene]cyclohexa-2,5-dien-1-ylidene]-2-[3,5-bis(trifluoromethyl)phenyl]acetonitrile
CID 118121407
3,7-bis(dicyanomethylidene)-2,6-bis[4-(trifluoromethyl)phenyl]-s-indacene-1,5-dicarbonitrile
CID 129206111
2-[4-(trifluoromethyl)phenyl]phenol
CID 11230142
3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 165437699
(2Z)-2-[(4E)-4-[cyano(isocyano)methylidene]-2,5-bis[3-(2,3,4,5,6-pentafluorophenyl)-5-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-2-isocyanoacetonitrile
CID 159206935
2-[(Z)-[(4Z)-2,5-bis[3,5-bis(trifluoromethyl)phenyl]-4-[cyano-(2-cyanophenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-cyanomethyl]benzonitrile
CID 118121433
6-chloro-4-[4-(trifluoromethyl)phenyl]pyridin-3-ol
CID 119008086
2,7-dihydroxy-3,6-bis[4-(trifluoromethyl)phenyl]fluoren-9-one
CID 145313593
2-methyl-6-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]pyridine-3-carbonitrile
CID 10806286
3,5-bis[4-(trifluoromethyl)phenyl]pyridine
CID 134623472

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile?
The IUPAC name of (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile (CID 118121424) is (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile is N#C/C(=c1/cc(-c2ccc(C(F)(F)F)cc2)/c(=C(\C#N)C(F)(F)F)cc1-c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile?
The InChIKey is NUZYUCOWXYEKKE-FLFKKZLDSA-N. The full InChI is InChI=1S/C26H10F12N2/c27-23(28,29)15-5-1-13(2-6-15)17-9-20(22(12-40)26(36,37)38)18(10-19(17)21(11-39)25(33,34)35)14-3-7-16(8-4-14)24(30,31)32/h1-10H/b21-19+,22-20+.
What are the key properties of (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile?
(2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile has a molecular weight of 578.36 g/mol, XLogP of 7.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4E)-4-(1-cyano-2,2,2-trifluoroethylidene)-2,5-bis[4-(trifluoromethyl)phenyl]cyclohexa-2,5-dien-1-ylidene]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 118121424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).