1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene

C14H19F3O — CID 20605028

IUPAC1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene
SMILESCCCOc1ccc(C(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3O/c1-5-8-18-10-6-7-11(13(2,3)4)12(9-10)14(15,16)17/h6-7,9H,5,8H2,1-4H3
InChIKeyIWTJAWPCBFJHSO-UHFFFAOYSA-N
MW260.30 g/mol
LogP4.79
Rot. Bonds3

About 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene

1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene (PubChem CID 20605028) has the molecular formula C14H19F3O and a molecular weight of 260.30 g/mol. Its IUPAC name is 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene
PubChem CID20605028
Molecular FormulaC14H19F3O
Molecular Weight260.30 g/mol
Exact Mass260.14
IUPAC Name1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene
SMILESCCCOc1ccc(C(C)(C)C)c(C(F)(F)F)c1
InChIInChI=1S/C14H19F3O/c1-5-8-18-10-6-7-11(13(2,3)4)12(9-10)14(15,16)17/h6-7,9H,5,8H2,1-4H3
InChIKeyIWTJAWPCBFJHSO-UHFFFAOYSA-N
XLogP4.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene?
The IUPAC name of 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene (CID 20605028) is 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene is CCCOc1ccc(C(C)(C)C)c(C(F)(F)F)c1.
What is the InChIKey of 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene?
The InChIKey is IWTJAWPCBFJHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F3O/c1-5-8-18-10-6-7-11(13(2,3)4)12(9-10)14(15,16)17/h6-7,9H,5,8H2,1-4H3.
What are the key properties of 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene?
1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene has a molecular weight of 260.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-propoxy-2-(trifluoromethyl)benzene is sourced from PubChem (CID 20605028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).