5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol

C12H15BrF3NO2 — CID 107336208

IUPAC5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
SMILESOCCCCCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2/c13-10-8-9(17-6-2-1-3-7-18)4-5-11(10)19-12(14,15)16/h4-5,8,17-18H,1-3,6-7H2
InChIKeyRESKWTQJWZENCM-UHFFFAOYSA-N
MW342.16 g/mol
LogP3.92
Rot. Bonds7

About 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol

5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol (PubChem CID 107336208) has the molecular formula C12H15BrF3NO2 and a molecular weight of 342.16 g/mol. Its IUPAC name is 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol.

Molecular Properties

Compound Name5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
PubChem CID107336208
Molecular FormulaC12H15BrF3NO2
Molecular Weight342.16 g/mol
Exact Mass341.02
IUPAC Name5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
SMILESOCCCCCNc1ccc(OC(F)(F)F)c(Br)c1
InChIInChI=1S/C12H15BrF3NO2/c13-10-8-9(17-6-2-1-3-7-18)4-5-11(10)19-12(14,15)16/h4-5,8,17-18H,1-3,6-7H2
InChIKeyRESKWTQJWZENCM-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-(4-methylpentyl)-4-(trifluoromethoxy)aniline
CID 107336186
4-[[3-bromo-4-(trifluoromethoxy)phenyl]methylamino]butan-1-ol
CID 107342549
3-bromo-N-but-3-enyl-4-(trifluoromethoxy)aniline
CID 107336219
2-[3-bromo-4-(trifluoromethoxy)anilino]ethanesulfonamide
CID 107336163
3-bromo-N-prop-2-enyl-4-(trifluoromethoxy)aniline
CID 107336373
4-[[3-bromo-4-(trifluoromethoxy)anilino]methyl]phenol
CID 107336011
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
[3-bromo-4-(trifluoromethoxy)phenyl]hydrazine
CID 118818953
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
3-bromo-N-[(4,5-dibromofuran-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336097
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597

Frequently Asked Questions

What is the IUPAC name of 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol?
The IUPAC name of 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol (CID 107336208) is 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol.
What is the SMILES notation for 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol?
The canonical SMILES for 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol is OCCCCCNc1ccc(OC(F)(F)F)c(Br)c1.
What is the InChIKey of 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol?
The InChIKey is RESKWTQJWZENCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF3NO2/c13-10-8-9(17-6-2-1-3-7-18)4-5-11(10)19-12(14,15)16/h4-5,8,17-18H,1-3,6-7H2.
What are the key properties of 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol?
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol has a molecular weight of 342.16 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol is sourced from PubChem (CID 107336208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).