N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide

C19H17BrF3N3S — CID 23321016

IUPACN-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
SMILESBr.FC(F)(F)Sc1ccc2c(c1)C(NC1=NCCN1)c1ccccc1C=C2
InChIInChI=1S/C19H16F3N3S.BrH/c20-19(21,22)26-14-8-7-13-6-5-12-3-1-2-4-15(12)17(16(13)11-14)25-18-23-9-10-24-18;/h1-8,11,17H,9-10H2,(H2,23,24,25);1H
InChIKeyKIXMLAJPOCYOJA-UHFFFAOYSA-N
MW456.33 g/mol
LogP5.00
Rot. Bonds2

About N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide

N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide (PubChem CID 23321016) has the molecular formula C19H17BrF3N3S and a molecular weight of 456.33 g/mol. Its IUPAC name is N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide.

Molecular Properties

Compound NameN-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
PubChem CID23321016
Molecular FormulaC19H17BrF3N3S
Molecular Weight456.33 g/mol
Exact Mass455.03
IUPAC NameN-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide
SMILESBr.FC(F)(F)Sc1ccc2c(c1)C(NC1=NCCN1)c1ccccc1C=C2
InChIInChI=1S/C19H16F3N3S.BrH/c20-19(21,22)26-14-8-7-13-6-5-12-3-1-2-4-15(12)17(16(13)11-14)25-18-23-9-10-24-18;/h1-8,11,17H,9-10H2,(H2,23,24,25);1H
InChIKeyKIXMLAJPOCYOJA-UHFFFAOYSA-N
XLogP5.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.33
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
The IUPAC name of N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide (CID 23321016) is N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide.
What is the SMILES notation for N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
The canonical SMILES for N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide is Br.FC(F)(F)Sc1ccc2c(c1)C(NC1=NCCN1)c1ccccc1C=C2.
What is the InChIKey of N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
The InChIKey is KIXMLAJPOCYOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3S.BrH/c20-19(21,22)26-14-8-7-13-6-5-12-3-1-2-4-15(12)17(16(13)11-14)25-18-23-9-10-24-18;/h1-8,11,17H,9-10H2,(H2,23,24,25);1H.
What are the key properties of N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide?
N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide has a molecular weight of 456.33 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(trifluoromethylsulfanyl)-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl]-4,5-dihydro-1H-imidazol-2-amine;hydrobromide is sourced from PubChem (CID 23321016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).