2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile

C34H3F26N3 — CID 158422451

IUPAC2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(F)(F)c1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C(F)(F)F)c(F)c3C(F)(F)F)C2=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2C(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C34H3F26N3/c1-29(44,45)17-23(38)14(30(46,47)48)11(20(35)26(17)41)5(2-61)8-9(6(3-62)12-15(31(49,50)51)24(39)18(33(55,56)57)27(42)21(12)36)10(8)7(4-63)13-16(32(52,53)54)25(40)19(34(58,59)60)28(43)22(13)37/h1H3
InChIKeyJPOJBKCRRVCUPG-UHFFFAOYSA-N
MW947.37 g/mol
LogP13.39
Rot. Bonds4

About 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile

2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile (PubChem CID 158422451) has the molecular formula C34H3F26N3 and a molecular weight of 947.37 g/mol. Its IUPAC name is 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile
PubChem CID158422451
Molecular FormulaC34H3F26N3
Molecular Weight947.37 g/mol
Exact Mass946.99
IUPAC Name2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile
SMILESCC(F)(F)c1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C(F)(F)F)c(F)c3C(F)(F)F)C2=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2C(F)(F)F)c(C(F)(F)F)c1F
InChIInChI=1S/C34H3F26N3/c1-29(44,45)17-23(38)14(30(46,47)48)11(20(35)26(17)41)5(2-61)8-9(6(3-62)12-15(31(49,50)51)24(39)18(33(55,56)57)27(42)21(12)36)10(8)7(4-63)13-16(32(52,53)54)25(40)19(34(58,59)60)28(43)22(13)37/h1H3
InChIKeyJPOJBKCRRVCUPG-UHFFFAOYSA-N
XLogP13.39
TPSA71.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.37
LogP ≤ 513.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Rtxpmbcmhkmapp-uhfffaoysa-
CID 23271823
(E)-3-[4-(cyanomethyl)-2,3,5,6-tetrafluorophenyl]-2,3-bis(2,3,4,5,6-pentafluorophenyl)prop-2-enenitrile
CID 177563913
4-(3,4-Dicyano-2,5,6-trifluorophenyl)-3,5,6-trifluorobenzene-1,2-dicarbonitrile
CID 11100524
2-[2,3-Bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 58569904
4-[(Z)-cyano-[(2E,3E)-2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 58569909
(2Z)-2-[(2Z,3E)-2-[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
CID 58569922
2-[(2E,3Z)-2,3-bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 58569924
4,4',4''-((1E,1'E,1''E)-cyclopropane-1,2,3-triylidenetris(cyanomethanylylidene))tris(2,3,5,6-tetrafluorobenzonitrile)
CID 59575031
4-[Cyano-[2-[cyano-(4-ethynyl-2,3,5,6-tetrafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]methyl]-2,3,5,6-tetrafluorobenzonitrile
CID 76832773
2-[2-[Cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]-3-[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetonitrile
CID 76832780
2-[2,3-Bis[cyano-(2,3,4,5,6-pentafluorophenyl)methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 76832781
2-[2,3-Bis[cyano-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile;2-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetonitrile
CID 87435257

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile?
The IUPAC name of 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile (CID 158422451) is 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile?
The canonical SMILES for 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile is CC(F)(F)c1c(F)c(F)c(C(C#N)=C2C(=C(C#N)c3c(F)c(F)c(C(F)(F)F)c(F)c3C(F)(F)F)C2=C(C#N)c2c(F)c(F)c(C(F)(F)F)c(F)c2C(F)(F)F)c(C(F)(F)F)c1F.
What is the InChIKey of 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile?
The InChIKey is JPOJBKCRRVCUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H3F26N3/c1-29(44,45)17-23(38)14(30(46,47)48)11(20(35)26(17)41)5(2-61)8-9(6(3-62)12-15(31(49,50)51)24(39)18(33(55,56)57)27(42)21(12)36)10(8)7(4-63)13-16(32(52,53)54)25(40)19(34(58,59)60)28(43)22(13)37/h1H3.
What are the key properties of 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile?
2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile has a molecular weight of 947.37 g/mol, XLogP of 13.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis[cyano-[2,3,5-trifluoro-4,6-bis(trifluoromethyl)phenyl]methylidene]cyclopropylidene]-2-[4-(1,1-difluoroethyl)-2,3,5-trifluoro-6-(trifluoromethyl)phenyl]acetonitrile is sourced from PubChem (CID 158422451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).