4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene

C15H17F3O — CID 146228264

IUPAC4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene
SMILESC=C[C@H](C)c1ccc(C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C15H17F3O/c1-3-10(2)12-6-7-13(15(16,17)18)14(8-12)19-9-11-4-5-11/h3,6-8,10-11H,1,4-5,9H2,2H3/t10-/m0/s1
InChIKeyRLFNRQXLKBEDSN-JTQLQIEISA-N
MW270.29 g/mol
LogP4.78
Rot. Bonds5

About 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene

4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene (PubChem CID 146228264) has the molecular formula C15H17F3O and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene.

Molecular Properties

Compound Name4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene
PubChem CID146228264
Molecular FormulaC15H17F3O
Molecular Weight270.29 g/mol
Exact Mass270.12
IUPAC Name4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene
SMILESC=C[C@H](C)c1ccc(C(F)(F)F)c(OCC2CC2)c1
InChIInChI=1S/C15H17F3O/c1-3-10(2)12-6-7-13(15(16,17)18)14(8-12)19-9-11-4-5-11/h3,6-8,10-11H,1,4-5,9H2,2H3/t10-/m0/s1
InChIKeyRLFNRQXLKBEDSN-JTQLQIEISA-N
XLogP4.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 54.78
H-Bond Donors ≤ 50
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 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene?
The IUPAC name of 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene (CID 146228264) is 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene.
What is the SMILES notation for 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene?
The canonical SMILES for 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene is C=C[C@H](C)c1ccc(C(F)(F)F)c(OCC2CC2)c1.
What is the InChIKey of 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene?
The InChIKey is RLFNRQXLKBEDSN-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17F3O/c1-3-10(2)12-6-7-13(15(16,17)18)14(8-12)19-9-11-4-5-11/h3,6-8,10-11H,1,4-5,9H2,2H3/t10-/m0/s1.
What are the key properties of 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene?
4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene has a molecular weight of 270.29 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S)-but-3-en-2-yl]-2-(cyclopropylmethoxy)-1-(trifluoromethyl)benzene is sourced from PubChem (CID 146228264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).