2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine

C14H14F6N4 — CID 89251950

IUPAC2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine
SMILESNc1cc(N)cc(C(F)(F)F)c1.Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/2C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4;8-7(9,10)5-3-4(11)1-2-6(5)12/h2*1-3H,11-12H2
InChIKeyBYRUHMNVNDQQAR-UHFFFAOYSA-N
MW352.28 g/mol
LogP3.74
Rot. Bonds

About 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine

2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine (PubChem CID 89251950) has the molecular formula C14H14F6N4 and a molecular weight of 352.28 g/mol. Its IUPAC name is 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine
PubChem CID89251950
Molecular FormulaC14H14F6N4
Molecular Weight352.28 g/mol
Exact Mass352.11
IUPAC Name2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine
SMILESNc1cc(N)cc(C(F)(F)F)c1.Nc1ccc(N)c(C(F)(F)F)c1
InChIInChI=1S/2C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4;8-7(9,10)5-3-4(11)1-2-6(5)12/h2*1-3H,11-12H2
InChIKeyBYRUHMNVNDQQAR-UHFFFAOYSA-N
XLogP3.74
TPSA104.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.28
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine?
The IUPAC name of 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine (CID 89251950) is 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine.
What is the SMILES notation for 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine?
The canonical SMILES for 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine is Nc1cc(N)cc(C(F)(F)F)c1.Nc1ccc(N)c(C(F)(F)F)c1.
What is the InChIKey of 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine?
The InChIKey is BYRUHMNVNDQQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H7F3N2/c8-7(9,10)4-1-5(11)3-6(12)2-4;8-7(9,10)5-3-4(11)1-2-6(5)12/h2*1-3H,11-12H2.
What are the key properties of 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine?
2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine has a molecular weight of 352.28 g/mol, XLogP of 3.74, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethyl)benzene-1,4-diamine;5-(trifluoromethyl)benzene-1,3-diamine is sourced from PubChem (CID 89251950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).