4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol

C11H12BrF3O2 — CID 68849504

IUPAC4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol
SMILESOCCCCc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H12BrF3O2/c12-9-5-4-8(3-1-2-6-16)10(7-9)17-11(13,14)15/h4-5,7,16H,1-3,6H2
InChIKeyQJPKRQYXGBMMNF-UHFFFAOYSA-N
MW313.11 g/mol
LogP3.66
Rot. Bonds5

About 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol

4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol (PubChem CID 68849504) has the molecular formula C11H12BrF3O2 and a molecular weight of 313.11 g/mol. Its IUPAC name is 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol.

Molecular Properties

Compound Name4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol
PubChem CID68849504
Molecular FormulaC11H12BrF3O2
Molecular Weight313.11 g/mol
Exact Mass312.00
IUPAC Name4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol
SMILESOCCCCc1ccc(Br)cc1OC(F)(F)F
InChIInChI=1S/C11H12BrF3O2/c12-9-5-4-8(3-1-2-6-16)10(7-9)17-11(13,14)15/h4-5,7,16H,1-3,6H2
InChIKeyQJPKRQYXGBMMNF-UHFFFAOYSA-N
XLogP3.66
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.11
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-bromo-2-(trifluoromethoxy)phenyl]acetic acid
CID 68846463
2-(4-bromo-2-methoxyphenyl)ethanol
CID 66580015
3-[4-bromo-2-(trifluoromethoxy)phenyl]prop-2-yn-1-ol
CID 169485905
4-bromo-2-(chloromethyl)-1-(trifluoromethoxy)benzene
CID 72699152
4-bromo-1-methyl-2-(trifluoromethoxy)benzene;ethane
CID 143646711
4-bromo-2-(trifluoromethoxy)benzoic acid
CID 16665572
1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
CID 118824499
5-[3-bromo-4-(trifluoromethoxy)anilino]pentan-1-ol
CID 107336208
3-[3-bromo-4-(trifluoromethoxy)phenoxy]propan-1-ol
CID 102674553
4-N-[[4-bromo-2-(trifluoromethoxy)phenyl]methyl]cyclohexane-1,4-diamine
CID 68978899
[4-[[4-bromo-2-(trifluoromethoxy)phenyl]methylamino]cyclohexyl]carbamic acid
CID 141176281
5-bromo-1-[4-bromo-2-(trifluoromethoxy)phenyl]pentan-1-one
CID 146011315

Frequently Asked Questions

What is the IUPAC name of 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol?
The IUPAC name of 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol (CID 68849504) is 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol.
What is the SMILES notation for 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol?
The canonical SMILES for 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol is OCCCCc1ccc(Br)cc1OC(F)(F)F.
What is the InChIKey of 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol?
The InChIKey is QJPKRQYXGBMMNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3O2/c12-9-5-4-8(3-1-2-6-16)10(7-9)17-11(13,14)15/h4-5,7,16H,1-3,6H2.
What are the key properties of 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol?
4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol has a molecular weight of 313.11 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-bromo-2-(trifluoromethoxy)phenyl]butan-1-ol is sourced from PubChem (CID 68849504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).