3-bromo-N-butyl-4-(trifluoromethyl)aniline

C11H13BrF3N — CID 143463006

IUPAC3-bromo-N-butyl-4-(trifluoromethyl)aniline
SMILESCCCCNc1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C11H13BrF3N/c1-2-3-6-16-8-4-5-9(10(12)7-8)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyZWWVSUWMFRRXCH-UHFFFAOYSA-N
MW296.13 g/mol
LogP4.68
Rot. Bonds4

About 3-bromo-N-butyl-4-(trifluoromethyl)aniline

3-bromo-N-butyl-4-(trifluoromethyl)aniline (PubChem CID 143463006) has the molecular formula C11H13BrF3N and a molecular weight of 296.13 g/mol. Its IUPAC name is 3-bromo-N-butyl-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-butyl-4-(trifluoromethyl)aniline
PubChem CID143463006
Molecular FormulaC11H13BrF3N
Molecular Weight296.13 g/mol
Exact Mass295.02
IUPAC Name3-bromo-N-butyl-4-(trifluoromethyl)aniline
SMILESCCCCNc1ccc(C(F)(F)F)c(Br)c1
InChIInChI=1S/C11H13BrF3N/c1-2-3-6-16-8-4-5-9(10(12)7-8)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3
InChIKeyZWWVSUWMFRRXCH-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.13
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-butyl-4-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-butyl-4-(trifluoromethyl)aniline (CID 143463006) is 3-bromo-N-butyl-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-butyl-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-butyl-4-(trifluoromethyl)aniline is CCCCNc1ccc(C(F)(F)F)c(Br)c1.
What is the InChIKey of 3-bromo-N-butyl-4-(trifluoromethyl)aniline?
The InChIKey is ZWWVSUWMFRRXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3N/c1-2-3-6-16-8-4-5-9(10(12)7-8)11(13,14)15/h4-5,7,16H,2-3,6H2,1H3.
What are the key properties of 3-bromo-N-butyl-4-(trifluoromethyl)aniline?
3-bromo-N-butyl-4-(trifluoromethyl)aniline has a molecular weight of 296.13 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-butyl-4-(trifluoromethyl)aniline is sourced from PubChem (CID 143463006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).