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

C20H22F6N6 — CID 162038302

IUPACbenzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine
SMILESNc1ccc(C(F)(F)F)c(C(F)(F)F)c1N.Nc1ccc(N)cc1.Nc1cccc(N)c1
InChIInChI=1S/C8H6F6N2.2C6H8N2/c9-7(10,11)3-1-2-4(15)6(16)5(3)8(12,13)14;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-2H,15-16H2;2*1-4H,7-8H2
InChIKeyYWXZSTALTKSZGK-UHFFFAOYSA-N
MW460.43 g/mol
LogP4.59
Rot. Bonds

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

benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine (PubChem CID 162038302) has the molecular formula C20H22F6N6 and a molecular weight of 460.43 g/mol. Its IUPAC name is benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Namebenzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine
PubChem CID162038302
Molecular FormulaC20H22F6N6
Molecular Weight460.43 g/mol
Exact Mass460.18
IUPAC Namebenzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine
SMILESNc1ccc(C(F)(F)F)c(C(F)(F)F)c1N.Nc1ccc(N)cc1.Nc1cccc(N)c1
InChIInChI=1S/C8H6F6N2.2C6H8N2/c9-7(10,11)3-1-2-4(15)6(16)5(3)8(12,13)14;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-2H,15-16H2;2*1-4H,7-8H2
InChIKeyYWXZSTALTKSZGK-UHFFFAOYSA-N
XLogP4.59
TPSA156.12 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.43
LogP ≤ 54.59
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine (CID 162038302) is benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine is Nc1ccc(C(F)(F)F)c(C(F)(F)F)c1N.Nc1ccc(N)cc1.Nc1cccc(N)c1.
What is the InChIKey of benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is YWXZSTALTKSZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F6N2.2C6H8N2/c9-7(10,11)3-1-2-4(15)6(16)5(3)8(12,13)14;7-5-1-2-6(8)4-3-5;7-5-2-1-3-6(8)4-5/h1-2H,15-16H2;2*1-4H,7-8H2.
What are the key properties of benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine?
benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 460.43 g/mol, XLogP of 4.59, 0 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,3-diamine;benzene-1,4-diamine;3,4-bis(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 162038302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).