N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

C14H11ClFN3Se — CID 83068901

IUPACN-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCC(Nc1cccc2c1N=[Se]=N2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11ClFN3Se/c1-8(9-5-6-10(15)11(16)7-9)17-12-3-2-4-13-14(12)19-20-18-13/h2-8,17H,1H3
InChIKeyKNJUCILHAUAKSB-UHFFFAOYSA-N
MW354.67 g/mol
LogP5.00
Rot. Bonds3

About N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine

N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (PubChem CID 83068901) has the molecular formula C14H11ClFN3Se and a molecular weight of 354.67 g/mol. Its IUPAC name is N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.

Molecular Properties

Compound NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
PubChem CID83068901
Molecular FormulaC14H11ClFN3Se
Molecular Weight354.67 g/mol
Exact Mass354.98
IUPAC NameN-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine
SMILESCC(Nc1cccc2c1N=[Se]=N2)c1ccc(Cl)c(F)c1
InChIInChI=1S/C14H11ClFN3Se/c1-8(9-5-6-10(15)11(16)7-9)17-12-3-2-4-13-14(12)19-20-18-13/h2-8,17H,1H3
InChIKeyKNJUCILHAUAKSB-UHFFFAOYSA-N
XLogP5.00
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.67
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine with MolForge

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Related Compounds

2-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]pyridin-3-amine
CID 83069299
2-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]-3-methylaniline
CID 83069708
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2,6-difluoroaniline
CID 83069531
1-N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-N,2-N-dimethylbenzene-1,2-diamine
CID 83069930
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-(methoxymethyl)aniline
CID 83069691
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-ethoxypyridin-3-amine
CID 83069768
3,4-dichloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069760
N-[1-(4-chloro-3-fluorophenyl)ethyl]-2-(2-methoxyethyl)aniline
CID 102848913
2-chloro-N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-iodoaniline
CID 83069214
N-[1-(4-chloro-3-fluorophenyl)ethyl]-4-fluoro-2-methylaniline
CID 83069686
2-bromo-3-chloro-N-[1-(3,4-difluorophenyl)ethyl]aniline
CID 103477852
3-bromo-N-[1-(4-chloro-3-fluorophenyl)ethyl]aniline
CID 83069843

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The IUPAC name of N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine (CID 83068901) is N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine.
What is the SMILES notation for N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The canonical SMILES for N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is CC(Nc1cccc2c1N=[Se]=N2)c1ccc(Cl)c(F)c1.
What is the InChIKey of N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
The InChIKey is KNJUCILHAUAKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClFN3Se/c1-8(9-5-6-10(15)11(16)7-9)17-12-3-2-4-13-14(12)19-20-18-13/h2-8,17H,1H3.
What are the key properties of N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine?
N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine has a molecular weight of 354.67 g/mol, XLogP of 5.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-3-fluorophenyl)ethyl]-8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-amine is sourced from PubChem (CID 83068901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).