4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol

C11H11BrF4O2 — CID 171892533

IUPAC4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H11BrF4O2/c12-4-3-9(17)10(18)7-5-6(11(14,15)16)1-2-8(7)13/h1-2,5,9-10,17-18H,3-4H2
InChIKeyMHUOFWXYWJRSEQ-UHFFFAOYSA-N
MW331.10 g/mol
LogP3.02
Rot. Bonds4

About 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol

4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171892533) has the molecular formula C11H11BrF4O2 and a molecular weight of 331.10 g/mol. Its IUPAC name is 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171892533
Molecular FormulaC11H11BrF4O2
Molecular Weight331.10 g/mol
Exact Mass329.99
IUPAC Name4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESOC(CCBr)C(O)c1cc(C(F)(F)F)ccc1F
InChIInChI=1S/C11H11BrF4O2/c12-4-3-9(17)10(18)7-5-6(11(14,15)16)1-2-8(7)13/h1-2,5,9-10,17-18H,3-4H2
InChIKeyMHUOFWXYWJRSEQ-UHFFFAOYSA-N
XLogP3.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.10
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892520
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-sulfanylpropane-1,2-diol
CID 170820400
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
(2S)-2-amino-1-[2-fluoro-5-(trifluoromethyl)phenyl]propane-1,3-diol
CID 162623169
4-bromo-1-(4-fluoronaphthalen-1-yl)butane-1,2-diol
CID 171892735
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
4-bromo-1-(3,4-difluoro-2-methylphenyl)butane-1,2-diol
CID 171891860
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743
3-bromo-1-[2-chloro-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861128
2-(3-bromo-1,2-dihydroxypropyl)-4-(trifluoromethyl)benzaldehyde
CID 171860851

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171892533) is 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol is OC(CCBr)C(O)c1cc(C(F)(F)F)ccc1F.
What is the InChIKey of 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is MHUOFWXYWJRSEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4O2/c12-4-3-9(17)10(18)7-5-6(11(14,15)16)1-2-8(7)13/h1-2,5,9-10,17-18H,3-4H2.
What are the key properties of 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol?
4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 331.10 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-[2-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).