(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol

C13H15F3O — CID 132560145

IUPAC(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
SMILESC=C[C@H](C)C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)13(14,15)16/h3-7,9,12,17H,1,8H2,2H3/t9-,12-/m0/s1
InChIKeyJVLCOLJDBUMSJC-CABZTGNLSA-N
MW244.26 g/mol
LogP3.95
Rot. Bonds4

About (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol

(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol (PubChem CID 132560145) has the molecular formula C13H15F3O and a molecular weight of 244.26 g/mol. Its IUPAC name is (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol.

Molecular Properties

Compound Name(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
PubChem CID132560145
Molecular FormulaC13H15F3O
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Name(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol
SMILESC=C[C@H](C)C[C@H](O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H15F3O/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)13(14,15)16/h3-7,9,12,17H,1,8H2,2H3/t9-,12-/m0/s1
InChIKeyJVLCOLJDBUMSJC-CABZTGNLSA-N
XLogP3.95
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 53.95
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 (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol?
The IUPAC name of (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol (CID 132560145) is (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol.
What is the SMILES notation for (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol?
The canonical SMILES for (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol is C=C[C@H](C)C[C@H](O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol?
The InChIKey is JVLCOLJDBUMSJC-CABZTGNLSA-N. The full InChI is InChI=1S/C13H15F3O/c1-3-9(2)8-12(17)10-4-6-11(7-5-10)13(14,15)16/h3-7,9,12,17H,1,8H2,2H3/t9-,12-/m0/s1.
What are the key properties of (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol?
(1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol has a molecular weight of 244.26 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R)-3-methyl-1-[4-(trifluoromethyl)phenyl]pent-4-en-1-ol is sourced from PubChem (CID 132560145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).