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

C11H15F3N2 — CID 175271914

IUPAC3-butyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCCCCc1c(C(F)(F)F)ccc(N)c1N
InChIInChI=1S/C11H15F3N2/c1-2-3-4-7-8(11(12,13)14)5-6-9(15)10(7)16/h5-6H,2-4,15-16H2,1H3
InChIKeyROUQZRDXLXXQCW-UHFFFAOYSA-N
MW232.25 g/mol
LogP3.21
Rot. Bonds3

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

3-butyl-4-(trifluoromethyl)benzene-1,2-diamine (PubChem CID 175271914) has the molecular formula C11H15F3N2 and a molecular weight of 232.25 g/mol. Its IUPAC name is 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name3-butyl-4-(trifluoromethyl)benzene-1,2-diamine
PubChem CID175271914
Molecular FormulaC11H15F3N2
Molecular Weight232.25 g/mol
Exact Mass232.12
IUPAC Name3-butyl-4-(trifluoromethyl)benzene-1,2-diamine
SMILESCCCCc1c(C(F)(F)F)ccc(N)c1N
InChIInChI=1S/C11H15F3N2/c1-2-3-4-7-8(11(12,13)14)5-6-9(15)10(7)16/h5-6H,2-4,15-16H2,1H3
InChIKeyROUQZRDXLXXQCW-UHFFFAOYSA-N
XLogP3.21
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
The IUPAC name of 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine (CID 175271914) is 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine.
What is the SMILES notation for 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
The canonical SMILES for 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine is CCCCc1c(C(F)(F)F)ccc(N)c1N.
What is the InChIKey of 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
The InChIKey is ROUQZRDXLXXQCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2/c1-2-3-4-7-8(11(12,13)14)5-6-9(15)10(7)16/h5-6H,2-4,15-16H2,1H3.
What are the key properties of 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine?
3-butyl-4-(trifluoromethyl)benzene-1,2-diamine has a molecular weight of 232.25 g/mol, XLogP of 3.21, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4-(trifluoromethyl)benzene-1,2-diamine is sourced from PubChem (CID 175271914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).