4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline

C16H23BrF3N — CID 107079764

IUPAC4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline
SMILESCCCCN(CCCC)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C16H23BrF3N/c1-3-5-9-21(10-6-4-2)15-8-7-13(12-17)11-14(15)16(18,19)20/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyIDBAYWMMMZWNSA-UHFFFAOYSA-N
MW366.27 g/mol
LogP6.01
Rot. Bonds8

About 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline

4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline (PubChem CID 107079764) has the molecular formula C16H23BrF3N and a molecular weight of 366.27 g/mol. Its IUPAC name is 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline
PubChem CID107079764
Molecular FormulaC16H23BrF3N
Molecular Weight366.27 g/mol
Exact Mass365.10
IUPAC Name4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline
SMILESCCCCN(CCCC)c1ccc(CBr)cc1C(F)(F)F
InChIInChI=1S/C16H23BrF3N/c1-3-5-9-21(10-6-4-2)15-8-7-13(12-17)11-14(15)16(18,19)20/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyIDBAYWMMMZWNSA-UHFFFAOYSA-N
XLogP6.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.27
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline?
The IUPAC name of 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline (CID 107079764) is 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline is CCCCN(CCCC)c1ccc(CBr)cc1C(F)(F)F.
What is the InChIKey of 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline?
The InChIKey is IDBAYWMMMZWNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrF3N/c1-3-5-9-21(10-6-4-2)15-8-7-13(12-17)11-14(15)16(18,19)20/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline?
4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline has a molecular weight of 366.27 g/mol, XLogP of 6.01, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N,N-dibutyl-2-(trifluoromethyl)aniline is sourced from PubChem (CID 107079764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).