4-N-(trifluoromethoxy)benzene-1,4-diamine

C7H7F3N2O — CID 87973687

IUPAC4-N-(trifluoromethoxy)benzene-1,4-diamine
SMILESNc1ccc(NOC(F)(F)F)cc1
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)13-12-6-3-1-5(11)2-4-6/h1-4,12H,11H2
InChIKeyFBQJXMJJBAXPCF-UHFFFAOYSA-N
MW192.14 g/mol
LogP2.13
Rot. Bonds2

About 4-N-(trifluoromethoxy)benzene-1,4-diamine

4-N-(trifluoromethoxy)benzene-1,4-diamine (PubChem CID 87973687) has the molecular formula C7H7F3N2O and a molecular weight of 192.14 g/mol. Its IUPAC name is 4-N-(trifluoromethoxy)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(trifluoromethoxy)benzene-1,4-diamine
PubChem CID87973687
Molecular FormulaC7H7F3N2O
Molecular Weight192.14 g/mol
Exact Mass192.05
IUPAC Name4-N-(trifluoromethoxy)benzene-1,4-diamine
SMILESNc1ccc(NOC(F)(F)F)cc1
InChIInChI=1S/C7H7F3N2O/c8-7(9,10)13-12-6-3-1-5(11)2-4-6/h1-4,12H,11H2
InChIKeyFBQJXMJJBAXPCF-UHFFFAOYSA-N
XLogP2.13
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.14
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-(trifluoromethoxy)benzene-1,4-diamine?
The IUPAC name of 4-N-(trifluoromethoxy)benzene-1,4-diamine (CID 87973687) is 4-N-(trifluoromethoxy)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(trifluoromethoxy)benzene-1,4-diamine?
The canonical SMILES for 4-N-(trifluoromethoxy)benzene-1,4-diamine is Nc1ccc(NOC(F)(F)F)cc1.
What is the InChIKey of 4-N-(trifluoromethoxy)benzene-1,4-diamine?
The InChIKey is FBQJXMJJBAXPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O/c8-7(9,10)13-12-6-3-1-5(11)2-4-6/h1-4,12H,11H2.
What are the key properties of 4-N-(trifluoromethoxy)benzene-1,4-diamine?
4-N-(trifluoromethoxy)benzene-1,4-diamine has a molecular weight of 192.14 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(trifluoromethoxy)benzene-1,4-diamine is sourced from PubChem (CID 87973687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).