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

C12H14BrF3O2 — CID 171892520

IUPAC4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCc1ccc(C(F)(F)F)cc1C(O)C(O)CCBr
InChIInChI=1S/C12H14BrF3O2/c1-7-2-3-8(12(14,15)16)6-9(7)11(18)10(17)4-5-13/h2-3,6,10-11,17-18H,4-5H2,1H3
InChIKeyVFRRSBQUHBPEDJ-UHFFFAOYSA-N
MW327.14 g/mol
LogP3.19
Rot. Bonds4

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

4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol (PubChem CID 171892520) has the molecular formula C12H14BrF3O2 and a molecular weight of 327.14 g/mol. Its IUPAC name is 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol.

Molecular Properties

Compound Name4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
PubChem CID171892520
Molecular FormulaC12H14BrF3O2
Molecular Weight327.14 g/mol
Exact Mass326.01
IUPAC Name4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol
SMILESCc1ccc(C(F)(F)F)cc1C(O)C(O)CCBr
InChIInChI=1S/C12H14BrF3O2/c1-7-2-3-8(12(14,15)16)6-9(7)11(18)10(17)4-5-13/h2-3,6,10-11,17-18H,4-5H2,1H3
InChIKeyVFRRSBQUHBPEDJ-UHFFFAOYSA-N
XLogP3.19
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.14
LogP ≤ 53.19
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-fluoro-5-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892533
4-bromo-1-[2-hydroxy-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892595
1-[2-methyl-4-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874604
N-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl]acetamide
CID 171883561
4-bromo-1-[2-nitro-4-(trifluoromethyl)phenyl]butane-1,2-diol
CID 171892972
S-[3,4-dihydroxy-4-[2-methyl-4-(trifluoromethyl)phenyl]butyl] ethanethioate
CID 171876396
1-[2-amino-5-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890868
2-[1,2-dihydroxy-4-(methylamino)butyl]-4-(trifluoromethyl)benzoic acid
CID 171891161
3-bromo-1-[2-bromo-4-(trifluoromethyl)phenyl]propane-1,2-diol
CID 171861129
4-bromo-1-(2-fluoro-5-methylphenyl)butane-1,2-diol
CID 171891545
1-[2-amino-4-(trifluoromethyl)phenyl]-4-(methylamino)butane-1,2-diol
CID 171890869
1-[2-amino-5-(trifluoromethyl)phenyl]-4-sulfanylbutane-1,2-diol
CID 171874743

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The IUPAC name of 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol (CID 171892520) is 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol.
What is the SMILES notation for 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The canonical SMILES for 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol is Cc1ccc(C(F)(F)F)cc1C(O)C(O)CCBr.
What is the InChIKey of 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol?
The InChIKey is VFRRSBQUHBPEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3O2/c1-7-2-3-8(12(14,15)16)6-9(7)11(18)10(17)4-5-13/h2-3,6,10-11,17-18H,4-5H2,1H3.
What are the key properties of 4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol?
4-bromo-1-[2-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol has a molecular weight of 327.14 g/mol, XLogP of 3.19, 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-methyl-5-(trifluoromethyl)phenyl]butane-1,2-diol is sourced from PubChem (CID 171892520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).