1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol

C16H19F3O — CID 69454243

IUPAC1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol
SMILESC=CC(O)(CC1CCC(C)c2ccccc21)C(F)(F)F
InChIInChI=1S/C16H19F3O/c1-3-15(20,16(17,18)19)10-12-9-8-11(2)13-6-4-5-7-14(12)13/h3-7,11-12,20H,1,8-10H2,2H3
InChIKeyXUMMAKGTKKOYIB-UHFFFAOYSA-N
MW284.32 g/mol
LogP4.54
Rot. Bonds3

About 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol

1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol (PubChem CID 69454243) has the molecular formula C16H19F3O and a molecular weight of 284.32 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol
PubChem CID69454243
Molecular FormulaC16H19F3O
Molecular Weight284.32 g/mol
Exact Mass284.14
IUPAC Name1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol
SMILESC=CC(O)(CC1CCC(C)c2ccccc21)C(F)(F)F
InChIInChI=1S/C16H19F3O/c1-3-15(20,16(17,18)19)10-12-9-8-11(2)13-6-4-5-7-14(12)13/h3-7,11-12,20H,1,8-10H2,2H3
InChIKeyXUMMAKGTKKOYIB-UHFFFAOYSA-N
XLogP4.54
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 54.54
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 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol?
The IUPAC name of 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol (CID 69454243) is 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol.
What is the SMILES notation for 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol?
The canonical SMILES for 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol is C=CC(O)(CC1CCC(C)c2ccccc21)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol?
The InChIKey is XUMMAKGTKKOYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O/c1-3-15(20,16(17,18)19)10-12-9-8-11(2)13-6-4-5-7-14(12)13/h3-7,11-12,20H,1,8-10H2,2H3.
What are the key properties of 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol?
1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol has a molecular weight of 284.32 g/mol, XLogP of 4.54, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[(4-methyl-1,2,3,4-tetrahydronaphthalen-1-yl)methyl]but-3-en-2-ol is sourced from PubChem (CID 69454243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).