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

C6H5F3N2 — CID 595624

IUPAC3,4,6-trifluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)c(F)c1N
InChIInChI=1S/C6H5F3N2/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,10-11H2
InChIKeyXQJQIIFXQHKCKF-UHFFFAOYSA-N
MW162.11 g/mol
LogP1.27
Rot. Bonds

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

3,4,6-trifluorobenzene-1,2-diamine (PubChem CID 595624) has the molecular formula C6H5F3N2 and a molecular weight of 162.11 g/mol. Its IUPAC name is 3,4,6-trifluorobenzene-1,2-diamine.

Molecular Properties

Compound Name3,4,6-trifluorobenzene-1,2-diamine
PubChem CID595624
Molecular FormulaC6H5F3N2
Molecular Weight162.11 g/mol
Exact Mass162.04
IUPAC Name3,4,6-trifluorobenzene-1,2-diamine
SMILESNc1c(F)cc(F)c(F)c1N
InChIInChI=1S/C6H5F3N2/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,10-11H2
InChIKeyXQJQIIFXQHKCKF-UHFFFAOYSA-N
XLogP1.27
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.11
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4,6-trifluorobenzene-1,2-diamine?
The IUPAC name of 3,4,6-trifluorobenzene-1,2-diamine (CID 595624) is 3,4,6-trifluorobenzene-1,2-diamine.
What is the SMILES notation for 3,4,6-trifluorobenzene-1,2-diamine?
The canonical SMILES for 3,4,6-trifluorobenzene-1,2-diamine is Nc1c(F)cc(F)c(F)c1N.
What is the InChIKey of 3,4,6-trifluorobenzene-1,2-diamine?
The InChIKey is XQJQIIFXQHKCKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5F3N2/c7-2-1-3(8)5(10)6(11)4(2)9/h1H,10-11H2.
What are the key properties of 3,4,6-trifluorobenzene-1,2-diamine?
3,4,6-trifluorobenzene-1,2-diamine has a molecular weight of 162.11 g/mol, XLogP of 1.27, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,6-trifluorobenzene-1,2-diamine is sourced from PubChem (CID 595624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).