5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine

C12H15ClFN3 — CID 103553239

IUPAC5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(NC2CC=CCC2)c(F)c1Cl
InChIInChI=1S/C12H15ClFN3/c13-10-8(15)6-9(16)12(11(10)14)17-7-4-2-1-3-5-7/h1-2,6-7,17H,3-5,15-16H2
InChIKeyVVJAAESZPAOPFZ-UHFFFAOYSA-N
MW255.72 g/mol
LogP3.16
Rot. Bonds2

About 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine

5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine (PubChem CID 103553239) has the molecular formula C12H15ClFN3 and a molecular weight of 255.72 g/mol. Its IUPAC name is 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine.

Molecular Properties

Compound Name5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine
PubChem CID103553239
Molecular FormulaC12H15ClFN3
Molecular Weight255.72 g/mol
Exact Mass255.09
IUPAC Name5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine
SMILESNc1cc(N)c(NC2CC=CCC2)c(F)c1Cl
InChIInChI=1S/C12H15ClFN3/c13-10-8(15)6-9(16)12(11(10)14)17-7-4-2-1-3-5-7/h1-2,6-7,17H,3-5,15-16H2
InChIKeyVVJAAESZPAOPFZ-UHFFFAOYSA-N
XLogP3.16
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.72
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine?
The IUPAC name of 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine (CID 103553239) is 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine.
What is the SMILES notation for 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine?
The canonical SMILES for 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine is Nc1cc(N)c(NC2CC=CCC2)c(F)c1Cl.
What is the InChIKey of 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine?
The InChIKey is VVJAAESZPAOPFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClFN3/c13-10-8(15)6-9(16)12(11(10)14)17-7-4-2-1-3-5-7/h1-2,6-7,17H,3-5,15-16H2.
What are the key properties of 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine?
5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine has a molecular weight of 255.72 g/mol, XLogP of 3.16, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-N-cyclohex-3-en-1-yl-6-fluorobenzene-1,2,4-triamine is sourced from PubChem (CID 103553239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).