3-benzyl-4,5,6-trifluorobenzene-1,2-diamine

C13H11F3N2 — CID 152613756

IUPAC3-benzyl-4,5,6-trifluorobenzene-1,2-diamine
SMILESNc1c(N)c(Cc2ccccc2)c(F)c(F)c1F
InChIInChI=1S/C13H11F3N2/c14-9-8(6-7-4-2-1-3-5-7)12(17)13(18)11(16)10(9)15/h1-5H,6,17-18H2
InChIKeyZABODSUAHPZINM-UHFFFAOYSA-N
MW252.24 g/mol
LogP2.86
Rot. Bonds2

About 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine

3-benzyl-4,5,6-trifluorobenzene-1,2-diamine (PubChem CID 152613756) has the molecular formula C13H11F3N2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine.

Molecular Properties

Compound Name3-benzyl-4,5,6-trifluorobenzene-1,2-diamine
PubChem CID152613756
Molecular FormulaC13H11F3N2
Molecular Weight252.24 g/mol
Exact Mass252.09
IUPAC Name3-benzyl-4,5,6-trifluorobenzene-1,2-diamine
SMILESNc1c(N)c(Cc2ccccc2)c(F)c(F)c1F
InChIInChI=1S/C13H11F3N2/c14-9-8(6-7-4-2-1-3-5-7)12(17)13(18)11(16)10(9)15/h1-5H,6,17-18H2
InChIKeyZABODSUAHPZINM-UHFFFAOYSA-N
XLogP2.86
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine?
The IUPAC name of 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine (CID 152613756) is 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine.
What is the SMILES notation for 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine?
The canonical SMILES for 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine is Nc1c(N)c(Cc2ccccc2)c(F)c(F)c1F.
What is the InChIKey of 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine?
The InChIKey is ZABODSUAHPZINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F3N2/c14-9-8(6-7-4-2-1-3-5-7)12(17)13(18)11(16)10(9)15/h1-5H,6,17-18H2.
What are the key properties of 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine?
3-benzyl-4,5,6-trifluorobenzene-1,2-diamine has a molecular weight of 252.24 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4,5,6-trifluorobenzene-1,2-diamine is sourced from PubChem (CID 152613756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).