2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile

C14H12F4N4 — CID 88640549

IUPAC2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile
SMILESCCC(C)c1c(F)c(F)c(C(NN)=C(C#N)C#N)c(F)c1F
InChIInChI=1S/C14H12F4N4/c1-3-6(2)8-10(15)12(17)9(13(18)11(8)16)14(22-21)7(4-19)5-20/h6,22H,3,21H2,1-2H3
InChIKeyXBUDGIUMHSOPKN-UHFFFAOYSA-N
MW312.27 g/mol
LogP2.98
Rot. Bonds4

About 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile

2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile (PubChem CID 88640549) has the molecular formula C14H12F4N4 and a molecular weight of 312.27 g/mol. Its IUPAC name is 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile
PubChem CID88640549
Molecular FormulaC14H12F4N4
Molecular Weight312.27 g/mol
Exact Mass312.10
IUPAC Name2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile
SMILESCCC(C)c1c(F)c(F)c(C(NN)=C(C#N)C#N)c(F)c1F
InChIInChI=1S/C14H12F4N4/c1-3-6(2)8-10(15)12(17)9(13(18)11(8)16)14(22-21)7(4-19)5-20/h6,22H,3,21H2,1-2H3
InChIKeyXBUDGIUMHSOPKN-UHFFFAOYSA-N
XLogP2.98
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.27
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene
CID 13127659
2-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 23528221
1-(4-butan-2-yl-2,3,5,6-tetrafluorophenoxy)propan-2-ol
CID 88576870
1,2,3,4,5,6-hexa(butan-2-yl)benzene
CID 21482675
3-butan-2-yl-2,5,6-trifluoro-4-methylaniline
CID 167081731
4-(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)sulfinyl-2,3,5,6-tetrafluorobenzenesulfonic acid
CID 118048680
2,3,5,6-tetrafluoro-1-N,4-N-bis[(3S)-2-methylpentan-3-yl]benzene-1,4-dicarboxamide
CID 99794491
N-[4-[(2S)-butan-2-yl]phenyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 40950429
nitro 2-(2,3,4,5,6-pentafluorophenyl)butaneperoxoate
CID 140545548
(2,5-dioxopyrrolidin-1-yl) 4-butan-2-yl-2,3,5,6-tetrafluorobenzenesulfonate
CID 170532167
2-butan-2-yl-1,3-difluorobenzene
CID 56605716
2-butan-2-yl-4,6-dichloro-5-fluoro-3-methylphenol
CID 167081741

Frequently Asked Questions

What is the IUPAC name of 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile?
The IUPAC name of 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile (CID 88640549) is 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile.
What is the SMILES notation for 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile?
The canonical SMILES for 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile is CCC(C)c1c(F)c(F)c(C(NN)=C(C#N)C#N)c(F)c1F.
What is the InChIKey of 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile?
The InChIKey is XBUDGIUMHSOPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F4N4/c1-3-6(2)8-10(15)12(17)9(13(18)11(8)16)14(22-21)7(4-19)5-20/h6,22H,3,21H2,1-2H3.
What are the key properties of 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile?
2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile has a molecular weight of 312.27 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-butan-2-yl-2,3,5,6-tetrafluorophenyl)-hydrazinylmethylidene]propanedinitrile is sourced from PubChem (CID 88640549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).