9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide

C25H21F3N4 — CID 21394884

IUPAC9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide
SMILESCCCCn1c2ccc(C#N)cc2c2cc(/C(N)=N/c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C25H21F3N4/c1-2-3-11-32-22-9-7-16(15-29)12-20(22)21-13-17(8-10-23(21)32)24(30)31-19-6-4-5-18(14-19)25(26,27)28/h4-10,12-14H,2-3,11H2,1H3,(H2,30,31)
InChIKeyPAYOPDNGFNGSNF-UHFFFAOYSA-N
MW434.47 g/mol
LogP6.52
Rot. Bonds5

About 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide

9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide (PubChem CID 21394884) has the molecular formula C25H21F3N4 and a molecular weight of 434.47 g/mol. Its IUPAC name is 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide.

Molecular Properties

Compound Name9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide
PubChem CID21394884
Molecular FormulaC25H21F3N4
Molecular Weight434.47 g/mol
Exact Mass434.17
IUPAC Name9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide
SMILESCCCCn1c2ccc(C#N)cc2c2cc(/C(N)=N/c3cccc(C(F)(F)F)c3)ccc21
InChIInChI=1S/C25H21F3N4/c1-2-3-11-32-22-9-7-16(15-29)12-20(22)21-13-17(8-10-23(21)32)24(30)31-19-6-4-5-18(14-19)25(26,27)28/h4-10,12-14H,2-3,11H2,1H3,(H2,30,31)
InChIKeyPAYOPDNGFNGSNF-UHFFFAOYSA-N
XLogP6.52
TPSA67.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.47
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide?
The IUPAC name of 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide (CID 21394884) is 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide.
What is the SMILES notation for 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide?
The canonical SMILES for 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide is CCCCn1c2ccc(C#N)cc2c2cc(/C(N)=N/c3cccc(C(F)(F)F)c3)ccc21.
What is the InChIKey of 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide?
The InChIKey is PAYOPDNGFNGSNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4/c1-2-3-11-32-22-9-7-16(15-29)12-20(22)21-13-17(8-10-23(21)32)24(30)31-19-6-4-5-18(14-19)25(26,27)28/h4-10,12-14H,2-3,11H2,1H3,(H2,30,31).
What are the key properties of 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide?
9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide has a molecular weight of 434.47 g/mol, XLogP of 6.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-butyl-6-cyano-N'-[3-(trifluoromethyl)phenyl]carbazole-3-carboximidamide is sourced from PubChem (CID 21394884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).