1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine

C11H15F3N2 — CID 2396438

IUPAC1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCCCCNc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H15F3N2/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14/h4-5,7,16H,2-3,6,15H2,1H3
InChIKeyQFPMOGOGNPTKMH-UHFFFAOYSA-N
MW232.25 g/mol
LogP3.50
Rot. Bonds4

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

1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 2396438) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID2396438
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCCCCNc1ccc(C(F)(F)F)cc1N
InChIInChI=1S/C11H15F3N2/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14/h4-5,7,16H,2-3,6,15H2,1H3
InChIKeyQFPMOGOGNPTKMH-UHFFFAOYSA-N
XLogP3.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine (CID 2396438) is 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine is CCCCNc1ccc(C(F)(F)F)cc1N.
What is the InChIKey of 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is QFPMOGOGNPTKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2/c1-2-3-6-16-10-5-4-8(7-9(10)15)11(12,13)14/h4-5,7,16H,2-3,6,15H2,1H3.
What are the key properties of 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 232.25 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-butyl-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 2396438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).