4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline

C17H25BrF3N — CID 18329309

IUPAC4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline
SMILESCCCCCN(CCCCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H25BrF3N/c1-3-5-7-11-22(12-8-6-4-2)14-9-10-16(18)15(13-14)17(19,20)21/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyPQIJOVRWRPDOIG-UHFFFAOYSA-N
MW380.29 g/mol
LogP6.65
Rot. Bonds9

About 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline

4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline (PubChem CID 18329309) has the molecular formula C17H25BrF3N and a molecular weight of 380.29 g/mol. Its IUPAC name is 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline
PubChem CID18329309
Molecular FormulaC17H25BrF3N
Molecular Weight380.29 g/mol
Exact Mass379.11
IUPAC Name4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline
SMILESCCCCCN(CCCCC)c1ccc(Br)c(C(F)(F)F)c1
InChIInChI=1S/C17H25BrF3N/c1-3-5-7-11-22(12-8-6-4-2)14-9-10-16(18)15(13-14)17(19,20)21/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyPQIJOVRWRPDOIG-UHFFFAOYSA-N
XLogP6.65
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.29
LogP ≤ 56.65
H-Bond Donors ≤ 50
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 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline (CID 18329309) is 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline is CCCCCN(CCCCC)c1ccc(Br)c(C(F)(F)F)c1.
What is the InChIKey of 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline?
The InChIKey is PQIJOVRWRPDOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrF3N/c1-3-5-7-11-22(12-8-6-4-2)14-9-10-16(18)15(13-14)17(19,20)21/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline?
4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline has a molecular weight of 380.29 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N,N-dipentyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 18329309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).