2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile

C16H15F4N3 — CID 143617858

IUPAC2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1C(F)=C(F)C(N2CCCCCC2)=C(F)C1F
InChIInChI=1S/C16H15F4N3/c17-12-11(7-10(8-21)9-22)13(18)15(20)16(14(12)19)23-5-3-1-2-4-6-23/h7,11-12H,1-6H2
InChIKeyVQFVSZPGQJLAHN-UHFFFAOYSA-N
MW325.31 g/mol
LogP4.14
Rot. Bonds2

About 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile

2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile (PubChem CID 143617858) has the molecular formula C16H15F4N3 and a molecular weight of 325.31 g/mol. Its IUPAC name is 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
PubChem CID143617858
Molecular FormulaC16H15F4N3
Molecular Weight325.31 g/mol
Exact Mass325.12
IUPAC Name2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
SMILESN#CC(C#N)=CC1C(F)=C(F)C(N2CCCCCC2)=C(F)C1F
InChIInChI=1S/C16H15F4N3/c17-12-11(7-10(8-21)9-22)13(18)15(20)16(14(12)19)23-5-3-1-2-4-6-23/h7,11-12H,1-6H2
InChIKeyVQFVSZPGQJLAHN-UHFFFAOYSA-N
XLogP4.14
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(Azepan-1-yl)-2-fluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile
CID 163426440

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile (CID 143617858) is 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile is N#CC(C#N)=CC1C(F)=C(F)C(N2CCCCCC2)=C(F)C1F.
What is the InChIKey of 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
The InChIKey is VQFVSZPGQJLAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N3/c17-12-11(7-10(8-21)9-22)13(18)15(20)16(14(12)19)23-5-3-1-2-4-6-23/h7,11-12H,1-6H2.
What are the key properties of 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile?
2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile has a molecular weight of 325.31 g/mol, XLogP of 4.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(azepan-1-yl)-2,3,5,6-tetrafluorocyclohexa-2,4-dien-1-yl]methylidene]propanedinitrile is sourced from PubChem (CID 143617858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).