2-benzyl-1,1,1-trifluoropent-4-en-2-ol

C12H13F3O — CID 14764222

IUPAC2-benzyl-1,1,1-trifluoropent-4-en-2-ol
SMILESC=CCC(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O/c1-2-8-11(16,12(13,14)15)9-10-6-4-3-5-7-10/h2-7,16H,1,8-9H2
InChIKeyWKHHHBDDSXQYDZ-UHFFFAOYSA-N
MW230.23 g/mol
LogP3.10
Rot. Bonds4

About 2-benzyl-1,1,1-trifluoropent-4-en-2-ol

2-benzyl-1,1,1-trifluoropent-4-en-2-ol (PubChem CID 14764222) has the molecular formula C12H13F3O and a molecular weight of 230.23 g/mol. Its IUPAC name is 2-benzyl-1,1,1-trifluoropent-4-en-2-ol.

Molecular Properties

Compound Name2-benzyl-1,1,1-trifluoropent-4-en-2-ol
PubChem CID14764222
Molecular FormulaC12H13F3O
Molecular Weight230.23 g/mol
Exact Mass230.09
IUPAC Name2-benzyl-1,1,1-trifluoropent-4-en-2-ol
SMILESC=CCC(O)(Cc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H13F3O/c1-2-8-11(16,12(13,14)15)9-10-6-4-3-5-7-10/h2-7,16H,1,8-9H2
InChIKeyWKHHHBDDSXQYDZ-UHFFFAOYSA-N
XLogP3.10
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.23
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 2-benzyl-1,1,1-trifluoropent-4-en-2-ol?
The IUPAC name of 2-benzyl-1,1,1-trifluoropent-4-en-2-ol (CID 14764222) is 2-benzyl-1,1,1-trifluoropent-4-en-2-ol.
What is the SMILES notation for 2-benzyl-1,1,1-trifluoropent-4-en-2-ol?
The canonical SMILES for 2-benzyl-1,1,1-trifluoropent-4-en-2-ol is C=CCC(O)(Cc1ccccc1)C(F)(F)F.
What is the InChIKey of 2-benzyl-1,1,1-trifluoropent-4-en-2-ol?
The InChIKey is WKHHHBDDSXQYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O/c1-2-8-11(16,12(13,14)15)9-10-6-4-3-5-7-10/h2-7,16H,1,8-9H2.
What are the key properties of 2-benzyl-1,1,1-trifluoropent-4-en-2-ol?
2-benzyl-1,1,1-trifluoropent-4-en-2-ol has a molecular weight of 230.23 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1,1,1-trifluoropent-4-en-2-ol is sourced from PubChem (CID 14764222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).