2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol

C11H10BrF3O — CID 162536699

IUPAC2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
SMILESC=CC(Br)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10BrF3O/c1-2-9(12)10(16)7-3-5-8(6-4-7)11(13,14)15/h2-6,9-10,16H,1H2
InChIKeyANEASDXVEYVETQ-UHFFFAOYSA-N
MW295.10 g/mol
LogP3.69
Rot. Bonds3

About 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol

2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol (PubChem CID 162536699) has the molecular formula C11H10BrF3O and a molecular weight of 295.10 g/mol. Its IUPAC name is 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol.

Molecular Properties

Compound Name2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
PubChem CID162536699
Molecular FormulaC11H10BrF3O
Molecular Weight295.10 g/mol
Exact Mass293.99
IUPAC Name2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
SMILESC=CC(Br)C(O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H10BrF3O/c1-2-9(12)10(16)7-3-5-8(6-4-7)11(13,14)15/h2-6,9-10,16H,1H2
InChIKeyANEASDXVEYVETQ-UHFFFAOYSA-N
XLogP3.69
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-1-[4-(trifluoromethyl)phenyl]ethanol
CID 79016422
2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 135083889
(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
CID 132560145
(4-bromophenyl)-[4-(trifluoromethyl)phenyl]methanol
CID 61100365
(E,1S)-4,4-dimethyl-1-[4-(trifluoromethyl)phenyl]pent-2-en-1-ol;ethane;zinc
CID 11291097
(1R,2S,4S,5R)-1,5-dihydroxy-2,4-dimethyl-1,5-bis[4-(trifluoromethyl)phenyl]pentan-3-one
CID 177451871
(1S,2R,3S)-2-methyl-1-(4-methylphenyl)-3-[4-(trifluoromethyl)phenyl]propane-1,3-diol
CID 102071267
1-(1-methoxyprop-2-enyl)-4-(trifluoromethyl)benzene
CID 71422189
1-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]but-3-en-1-ol
CID 132535360
2-amino-1-[4-(trifluoromethyl)phenyl]butan-1-ol
CID 43566144
N-ethyl-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-amine
CID 105000583
2-bromo-2-[4-(trifluoromethyl)phenyl]ethanimine
CID 142156954

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The IUPAC name of 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol (CID 162536699) is 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol.
What is the SMILES notation for 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The canonical SMILES for 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol is C=CC(Br)C(O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
The InChIKey is ANEASDXVEYVETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF3O/c1-2-9(12)10(16)7-3-5-8(6-4-7)11(13,14)15/h2-6,9-10,16H,1H2.
What are the key properties of 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol?
2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol has a molecular weight of 295.10 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(trifluoromethyl)phenyl]but-3-en-1-ol is sourced from PubChem (CID 162536699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).