1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine

C10H4F12N2 — CID 91400808

IUPAC1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine
SMILESNc1c(N(C(F)(F)F)C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H4F12N2/c11-7(12,13)3-1-2-4(6(23)5(3)8(14,15)16)24(9(17,18)19)10(20,21)22/h1-2H,23H2
InChIKeyBNESKAOZMSXWHA-UHFFFAOYSA-N
MW380.13 g/mol
LogP5.15
Rot. Bonds1

About 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine

1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine (PubChem CID 91400808) has the molecular formula C10H4F12N2 and a molecular weight of 380.13 g/mol. Its IUPAC name is 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine
PubChem CID91400808
Molecular FormulaC10H4F12N2
Molecular Weight380.13 g/mol
Exact Mass380.02
IUPAC Name1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine
SMILESNc1c(N(C(F)(F)F)C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C10H4F12N2/c11-7(12,13)3-1-2-4(6(23)5(3)8(14,15)16)24(9(17,18)19)10(20,21)22/h1-2H,23H2
InChIKeyBNESKAOZMSXWHA-UHFFFAOYSA-N
XLogP5.15
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.13
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine (CID 91400808) is 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine is Nc1c(N(C(F)(F)F)C(F)(F)F)ccc(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is BNESKAOZMSXWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4F12N2/c11-7(12,13)3-1-2-4(6(23)5(3)8(14,15)16)24(9(17,18)19)10(20,21)22/h1-2H,23H2.
What are the key properties of 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine?
1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 380.13 g/mol, XLogP of 5.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,3,4-tetrakis(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 91400808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).