2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol

C11H13BrF3NO — CID 113326981

IUPAC2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
SMILESOc1ccc(CNCCCC(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO/c12-9-6-8(2-3-10(9)17)7-16-5-1-4-11(13,14)15/h2-3,6,16-17H,1,4-5,7H2
InChIKeyLJNUHIHOXQYIDD-UHFFFAOYSA-N
MW312.13 g/mol
LogP3.59
Rot. Bonds5

About 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol

2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol (PubChem CID 113326981) has the molecular formula C11H13BrF3NO and a molecular weight of 312.13 g/mol. Its IUPAC name is 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
PubChem CID113326981
Molecular FormulaC11H13BrF3NO
Molecular Weight312.13 g/mol
Exact Mass311.01
IUPAC Name2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol
SMILESOc1ccc(CNCCCC(F)(F)F)cc1Br
InChIInChI=1S/C11H13BrF3NO/c12-9-6-8(2-3-10(9)17)7-16-5-1-4-11(13,14)15/h2-3,6,16-17H,1,4-5,7H2
InChIKeyLJNUHIHOXQYIDD-UHFFFAOYSA-N
XLogP3.59
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.13
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 81003086
N-[(3-bromo-4-methylphenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 113344570
2-bromo-4-[[2-(4-hydroxyphenyl)ethylamino]methyl]phenol
CID 55146378
N-[(4-bromo-3-fluorophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115491476
4-[(3,3,3-trifluoropropylamino)methyl]benzene-1,2-diol
CID 63226391
2-bromo-4-[(2,2,3,3-tetrafluoropropylamino)methyl]phenol
CID 114169005
2-bromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 63044819
4-[(4,4,4-trifluorobutylamino)methyl]benzene-1,3-diol
CID 79039995
2-bromo-4-[[(4-bromothiophen-2-yl)methylamino]methyl]phenol
CID 60957070
N-[(4-ethylphenyl)methyl]-4,4,4-trifluorobutan-1-amine
CID 79038802
2-chloro-4-[(4,4,4-trifluorobutylamino)methyl]aniline
CID 115520154
2-bromo-4-[(2-ethoxyethylamino)methyl]phenol
CID 60956459

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol (CID 113326981) is 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol is Oc1ccc(CNCCCC(F)(F)F)cc1Br.
What is the InChIKey of 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol?
The InChIKey is LJNUHIHOXQYIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO/c12-9-6-8(2-3-10(9)17)7-16-5-1-4-11(13,14)15/h2-3,6,16-17H,1,4-5,7H2.
What are the key properties of 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol?
2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol has a molecular weight of 312.13 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4,4,4-trifluorobutylamino)methyl]phenol is sourced from PubChem (CID 113326981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).