5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine

C12H13F7N2O — CID 88563141

IUPAC5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine
SMILESNc1cc(N)cc(COCCC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H13F7N2O/c13-10(14,11(15,16)12(17,18)19)1-2-22-6-7-3-8(20)5-9(21)4-7/h3-5H,1-2,6,20-21H2
InChIKeyYXJSPEIMQOVJRN-UHFFFAOYSA-N
MW334.24 g/mol
LogP3.59
Rot. Bonds6

About 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine

5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine (PubChem CID 88563141) has the molecular formula C12H13F7N2O and a molecular weight of 334.24 g/mol. Its IUPAC name is 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine
PubChem CID88563141
Molecular FormulaC12H13F7N2O
Molecular Weight334.24 g/mol
Exact Mass334.09
IUPAC Name5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine
SMILESNc1cc(N)cc(COCCC(F)(F)C(F)(F)C(F)(F)F)c1
InChIInChI=1S/C12H13F7N2O/c13-10(14,11(15,16)12(17,18)19)1-2-22-6-7-3-8(20)5-9(21)4-7/h3-5H,1-2,6,20-21H2
InChIKeyYXJSPEIMQOVJRN-UHFFFAOYSA-N
XLogP3.59
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.24
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)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 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine?
The IUPAC name of 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine (CID 88563141) is 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine.
What is the SMILES notation for 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine?
The canonical SMILES for 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine is Nc1cc(N)cc(COCCC(F)(F)C(F)(F)C(F)(F)F)c1.
What is the InChIKey of 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine?
The InChIKey is YXJSPEIMQOVJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F7N2O/c13-10(14,11(15,16)12(17,18)19)1-2-22-6-7-3-8(20)5-9(21)4-7/h3-5H,1-2,6,20-21H2.
What are the key properties of 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine?
5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine has a molecular weight of 334.24 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,3,4,4,5,5,5-heptafluoropentoxymethyl)benzene-1,3-diamine is sourced from PubChem (CID 88563141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).