4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol

C12H15BrF3NO2 — CID 107342549

IUPAC4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
SMILESOCCCCNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2/c13-10-7-9(8-17-5-1-2-6-18)3-4-11(10)19-12(14,15)16/h3-4,7,17-18H,1-2,5-6,8H2
InChIKeyOCBGSRCXSGAROY-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.21
Rot. Bonds7

About 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol

4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol (PubChem CID 107342549) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol.

Molecular Properties

Compound Name4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
PubChem CID107342549
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
SMILESOCCCCNCc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2/c13-10-7-9(8-17-5-1-2-6-18)3-4-11(10)19-12(14,15)16/h3-4,7,17-18H,1-2,5-6,8H2
InChIKeyOCBGSRCXSGAROY-UHFFFAOYSA-N
XLogP3.21
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.16
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]ethanol
CID 107342223
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
6-[(3,4-dibromophenyl)methylamino]hexan-1-ol
CID 113352570
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]but-3-yn-1-amine
CID 107342366
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
5-[[3-(trifluoromethoxy)phenyl]methylamino]pentan-1-ol
CID 107302851
2-[4-[[3-chloro-4-(trifluoromethoxy)phenyl]methylamino]butoxy]ethanol
CID 171065908
N-[(4-bromothiophen-2-yl)methyl]-1-[3-bromo-4-(trifluoromethoxy)phenyl]methanamine
CID 107342370
4-[2-bromo-4-[(2-methoxyethylamino)methyl]phenoxy]butan-1-ol
CID 63062515
2-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-1,1-dimethylhydrazine
CID 107342453
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-3-methoxy-2-methylpropan-1-amine
CID 107342323
N-[[3-bromo-4-(trifluoromethoxy)phenyl]methyl]-2-methylsulfanylpropan-1-amine
CID 107342475

Frequently Asked Questions

What is the IUPAC name of 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
The IUPAC name of 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol (CID 107342549) is 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol.
What is the SMILES notation for 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
The canonical SMILES for 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol is OCCCCNCc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
The InChIKey is OCBGSRCXSGAROY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c13-10-7-9(8-17-5-1-2-6-18)3-4-11(10)19-12(14,15)16/h3-4,7,17-18H,1-2,5-6,8H2.
What are the key properties of 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol?
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol has a molecular weight of 342.16 g/mol, XLogP of 3.21, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol is sourced from PubChem (CID 107342549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).