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

C12H13F3O — CID 59652784

IUPAC3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol
SMILESCC(C)=CC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-7,11,16H,1-2H3
InChIKeyNERLOGMYMMQEGF-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.70
Rot. Bonds2

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

3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol (PubChem CID 59652784) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol.

Molecular Properties

Compound Name3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol
PubChem CID59652784
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol
SMILESCC(C)=CC(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H13F3O/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-7,11,16H,1-2H3
InChIKeyNERLOGMYMMQEGF-UHFFFAOYSA-N
XLogP3.70
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 60799413
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3,4-dihydroxy-4-[3-(trifluoromethyl)phenyl]butan-2-one
CID 71379717
(1S,2S)-1-amino-1-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 129052960
thiophen-3-yl-[3-(trifluoromethyl)phenyl]methanol
CID 62789605
2,2,3,3,3-pentafluoro-1-[3-(trifluoromethyl)phenyl]propan-1-ol
CID 162511327
2-methylsulfanyl-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62791843
pyridin-4-yl-[3-(trifluoromethyl)phenyl]methanol
CID 11425288
(3,5-dibromophenyl)-[3-(trifluoromethyl)phenyl]methanol
CID 107978303
3,3-dimethyl-1-[3-(trifluoromethyl)phenyl]butan-1-ol
CID 63890426
4-[3-(trifluoromethyl)phenyl]pentan-2-ol
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(1S)-1-[3-(trifluoromethyl)phenyl]ethanamine
CID 7023585

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol?
The IUPAC name of 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol (CID 59652784) is 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol.
What is the SMILES notation for 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol?
The canonical SMILES for 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol is CC(C)=CC(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol?
The InChIKey is NERLOGMYMMQEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-8(2)6-11(16)9-4-3-5-10(7-9)12(13,14)15/h3-7,11,16H,1-2H3.
What are the key properties of 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol?
3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol has a molecular weight of 230.23 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(trifluoromethyl)phenyl]but-2-en-1-ol is sourced from PubChem (CID 59652784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).