N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine

C14H13ClF3N3 — CID 105059638

IUPACN-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(CCl)(Nc1ccc(C(F)(F)F)nn1)c1ccccc1
InChIInChI=1S/C14H13ClF3N3/c1-13(9-15,10-5-3-2-4-6-10)19-12-8-7-11(20-21-12)14(16,17)18/h2-8H,9H2,1H3,(H,19,21)
InChIKeyVTUCILMPAKWUSB-UHFFFAOYSA-N
MW315.73 g/mol
LogP4.06
Rot. Bonds4

About N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine

N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine (PubChem CID 105059638) has the molecular formula C14H13ClF3N3 and a molecular weight of 315.73 g/mol. Its IUPAC name is N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine.

Molecular Properties

Compound NameN-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine
PubChem CID105059638
Molecular FormulaC14H13ClF3N3
Molecular Weight315.73 g/mol
Exact Mass315.08
IUPAC NameN-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine
SMILESCC(CCl)(Nc1ccc(C(F)(F)F)nn1)c1ccccc1
InChIInChI=1S/C14H13ClF3N3/c1-13(9-15,10-5-3-2-4-6-10)19-12-8-7-11(20-21-12)14(16,17)18/h2-8H,9H2,1H3,(H,19,21)
InChIKeyVTUCILMPAKWUSB-UHFFFAOYSA-N
XLogP4.06
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.73
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine?
The IUPAC name of N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine (CID 105059638) is N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine.
What is the SMILES notation for N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine?
The canonical SMILES for N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine is CC(CCl)(Nc1ccc(C(F)(F)F)nn1)c1ccccc1.
What is the InChIKey of N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine?
The InChIKey is VTUCILMPAKWUSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF3N3/c1-13(9-15,10-5-3-2-4-6-10)19-12-8-7-11(20-21-12)14(16,17)18/h2-8H,9H2,1H3,(H,19,21).
What are the key properties of N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine?
N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine has a molecular weight of 315.73 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-2-phenylpropan-2-yl)-6-(trifluoromethyl)pyridazin-3-amine is sourced from PubChem (CID 105059638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).