(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol

C12H13F3O2 — CID 125449632

IUPAC(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol
SMILESC=C[C@](C)(O)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-4-11(2,16)9-6-5-8(17-3)7-10(9)12(13,14)15/h4-7,16H,1H2,2-3H3/t11-/m0/s1
InChIKeyIHLWZURFTCOSQR-NSHDSACASA-N
MW246.23 g/mol
LogP3.11
Rot. Bonds3

About (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol

(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol (PubChem CID 125449632) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol.

Molecular Properties

Compound Name(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol
PubChem CID125449632
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol
SMILESC=C[C@](C)(O)c1ccc(OC)cc1C(F)(F)F
InChIInChI=1S/C12H13F3O2/c1-4-11(2,16)9-6-5-8(17-3)7-10(9)12(13,14)15/h4-7,16H,1H2,2-3H3/t11-/m0/s1
InChIKeyIHLWZURFTCOSQR-NSHDSACASA-N
XLogP3.11
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol?
The IUPAC name of (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol (CID 125449632) is (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol.
What is the SMILES notation for (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol?
The canonical SMILES for (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol is C=C[C@](C)(O)c1ccc(OC)cc1C(F)(F)F.
What is the InChIKey of (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol?
The InChIKey is IHLWZURFTCOSQR-NSHDSACASA-N. The full InChI is InChI=1S/C12H13F3O2/c1-4-11(2,16)9-6-5-8(17-3)7-10(9)12(13,14)15/h4-7,16H,1H2,2-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol?
(2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol has a molecular weight of 246.23 g/mol, XLogP of 3.11, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-methoxy-2-(trifluoromethyl)phenyl]but-3-en-2-ol is sourced from PubChem (CID 125449632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).