(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene

C15H17F3O — CID 155755695

IUPAC(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene
SMILESC[C@@H]1C=Cc2ccc(OCCCC(F)(F)F)cc2C1
InChIInChI=1S/C15H17F3O/c1-11-3-4-12-5-6-14(10-13(12)9-11)19-8-2-7-15(16,17)18/h3-6,10-11H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyBJFHAMPBKUNJQE-LLVKDONJSA-N
MW270.29 g/mol
LogP4.61
Rot. Bonds4

About (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene

(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene (PubChem CID 155755695) has the molecular formula C15H17F3O and a molecular weight of 270.29 g/mol. Its IUPAC name is (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene.

Molecular Properties

Compound Name(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene
PubChem CID155755695
Molecular FormulaC15H17F3O
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene
SMILESC[C@@H]1C=Cc2ccc(OCCCC(F)(F)F)cc2C1
InChIInChI=1S/C15H17F3O/c1-11-3-4-12-5-6-14(10-13(12)9-11)19-8-2-7-15(16,17)18/h3-6,10-11H,2,7-9H2,1H3/t11-/m1/s1
InChIKeyBJFHAMPBKUNJQE-LLVKDONJSA-N
XLogP4.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene?
The IUPAC name of (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene (CID 155755695) is (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene.
What is the SMILES notation for (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene?
The canonical SMILES for (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene is C[C@@H]1C=Cc2ccc(OCCCC(F)(F)F)cc2C1.
What is the InChIKey of (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene?
The InChIKey is BJFHAMPBKUNJQE-LLVKDONJSA-N. The full InChI is InChI=1S/C15H17F3O/c1-11-3-4-12-5-6-14(10-13(12)9-11)19-8-2-7-15(16,17)18/h3-6,10-11H,2,7-9H2,1H3/t11-/m1/s1.
What are the key properties of (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene?
(2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene has a molecular weight of 270.29 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-7-(4,4,4-trifluorobutoxy)-1,2-dihydronaphthalene is sourced from PubChem (CID 155755695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).