3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline

C11H14BrF3N2 — CID 115520249

IUPAC3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESNc1cc(Br)cc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C11H14BrF3N2/c12-9-4-8(5-10(16)6-9)7-17-3-1-2-11(13,14)15/h4-6,17H,1-3,7,16H2
InChIKeyGCYDQNKYBKRSDM-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.46
Rot. Bonds5

About 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline

3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline (PubChem CID 115520249) has the molecular formula C11H14BrF3N2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline.

Molecular Properties

Compound Name3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline
PubChem CID115520249
Molecular FormulaC11H14BrF3N2
Molecular Weight311.14 g/mol
Exact Mass310.03
IUPAC Name3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESNc1cc(Br)cc(CNCCCC(F)(F)F)c1
InChIInChI=1S/C11H14BrF3N2/c12-9-4-8(5-10(16)6-9)7-17-3-1-2-11(13,14)15/h4-6,17H,1-3,7,16H2
InChIKeyGCYDQNKYBKRSDM-UHFFFAOYSA-N
XLogP3.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 53.46
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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Related Compounds

3-chloro-5-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327738
3-bromo-5-[(5-methylhexylamino)methyl]aniline
CID 113287591
3-bromo-5-(2,2,2-trifluoroethyl)aniline
CID 20616110
4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520237
N-[(3,5-dichlorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491413
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520154
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
CID 113326981
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
2-fluoro-4-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327736

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline?
The IUPAC name of 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline (CID 115520249) is 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline.
What is the SMILES notation for 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline?
The canonical SMILES for 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline is Nc1cc(Br)cc(CNCCCC(F)(F)F)c1.
What is the InChIKey of 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline?
The InChIKey is GCYDQNKYBKRSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2/c12-9-4-8(5-10(16)6-9)7-17-3-1-2-11(13,14)15/h4-6,17H,1-3,7,16H2.
What are the key properties of 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline?
3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline has a molecular weight of 311.14 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline is sourced from PubChem (CID 115520249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).