3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine

C8H9F6N3 — CID 19958632

IUPAC3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine
SMILESNC1C(C(F)(F)F)=CC(C(F)(F)F)=CC1(N)N
InChIInChI=1S/C8H9F6N3/c9-7(10,11)3-1-4(8(12,13)14)5(15)6(16,17)2-3/h1-2,5H,15-17H2
InChIKeyOQZGSFIFUNQZMB-UHFFFAOYSA-N
MW261.17 g/mol
LogP0.92
Rot. Bonds

About 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine

3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine (PubChem CID 19958632) has the molecular formula C8H9F6N3 and a molecular weight of 261.17 g/mol. Its IUPAC name is 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine.

Molecular Properties

Compound Name3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine
PubChem CID19958632
Molecular FormulaC8H9F6N3
Molecular Weight261.17 g/mol
Exact Mass261.07
IUPAC Name3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine
SMILESNC1C(C(F)(F)F)=CC(C(F)(F)F)=CC1(N)N
InChIInChI=1S/C8H9F6N3/c9-7(10,11)3-1-4(8(12,13)14)5(15)6(16,17)2-3/h1-2,5H,15-17H2
InChIKeyOQZGSFIFUNQZMB-UHFFFAOYSA-N
XLogP0.92
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.17
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine?
The IUPAC name of 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine (CID 19958632) is 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine.
What is the SMILES notation for 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine?
The canonical SMILES for 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine is NC1C(C(F)(F)F)=CC(C(F)(F)F)=CC1(N)N.
What is the InChIKey of 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine?
The InChIKey is OQZGSFIFUNQZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N3/c9-7(10,11)3-1-4(8(12,13)14)5(15)6(16,17)2-3/h1-2,5H,15-17H2.
What are the key properties of 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine?
3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine has a molecular weight of 261.17 g/mol, XLogP of 0.92, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis(trifluoromethyl)cyclohexa-3,5-diene-1,1,2-triamine is sourced from PubChem (CID 19958632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).