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

C11H14BrF3N2 — CID 115520237

IUPAC4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESNc1ccc(Br)c(CNCCCC(F)(F)F)c1
InChIInChI=1S/C11H14BrF3N2/c12-10-3-2-9(16)6-8(10)7-17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5,7,16H2
InChIKeyMXZPSFFAYRYTSK-UHFFFAOYSA-N
MW311.14 g/mol
LogP3.46
Rot. Bonds5

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

4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline (PubChem CID 115520237) has the molecular formula C11H14BrF3N2 and a molecular weight of 311.14 g/mol. Its IUPAC name is 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline.

Molecular Properties

Compound Name4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
PubChem CID115520237
Molecular FormulaC11H14BrF3N2
Molecular Weight311.14 g/mol
Exact Mass310.03
IUPAC Name4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline
SMILESNc1ccc(Br)c(CNCCCC(F)(F)F)c1
InChIInChI=1S/C11H14BrF3N2/c12-10-3-2-9(16)6-8(10)7-17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5,7,16H2
InChIKeyMXZPSFFAYRYTSK-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

N-[(2-bromo-5-methoxyphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491451
4-bromo-3-[(2,2-difluoroethylamino)methyl]aniline
CID 115407534
N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
3-bromo-5-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520249
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
2-bromo-1-N-(5,5,5-trifluoropentyl)benzene-1,4-diamine
CID 115515595
N-[(2-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 113327289
2-[(5,5,5-trifluoropentylamino)methyl]aniline
CID 113327123
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
CID 113326981
4-[3-(4,4,4-trifluorobutylamino)propyl]aniline
CID 113327688
4-bromo-3-[[2-(1,3-thiazol-2-yl)ethylamino]methyl]aniline
CID 115297731

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline?
The IUPAC name of 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline (CID 115520237) is 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline.
What is the SMILES notation for 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline?
The canonical SMILES for 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline is Nc1ccc(Br)c(CNCCCC(F)(F)F)c1.
What is the InChIKey of 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline?
The InChIKey is MXZPSFFAYRYTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2/c12-10-3-2-9(16)6-8(10)7-17-5-1-4-11(13,14)15/h2-3,6,17H,1,4-5,7,16H2.
What are the key properties of 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline?
4-bromo-3-[(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 4-bromo-3-[(4,4,4-trifluorobutylamino)methyl]aniline is sourced from PubChem (CID 115520237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).