1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene

C12H15F3O — CID 91723452

IUPAC1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene
SMILESCCC(C)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O/c1-3-9(2)16-8-10-4-6-11(7-5-10)12(13,14)15/h4-7,9H,3,8H2,1-2H3
InChIKeyUMDRPZRNUCQHBH-UHFFFAOYSA-N
MW232.25 g/mol
LogP4.02
Rot. Bonds4

About 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene

1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 91723452) has the molecular formula C12H15F3O and a molecular weight of 232.25 g/mol. Its IUPAC name is 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene
PubChem CID91723452
Molecular FormulaC12H15F3O
Molecular Weight232.25 g/mol
Exact Mass232.11
IUPAC Name1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene
SMILESCCC(C)OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H15F3O/c1-3-9(2)16-8-10-4-6-11(7-5-10)12(13,14)15/h4-7,9H,3,8H2,1-2H3
InChIKeyUMDRPZRNUCQHBH-UHFFFAOYSA-N
XLogP4.02
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.25
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Styrene Oxide
CID 7276
(S)-styrene oxide
CID 114946
Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzenemethanol, 4-methyl-, 1-acetate
CID 75187
Benzyl methyl ether
CID 10869
(+)-Styrene oxide
CID 114705
Benzyl octyl ether
CID 347508
Allyl benzyl ether
CID 84542
Benzene, (1-ethoxyethyl)-
CID 18693
Isoamyl benzyl ether
CID 31227
1,4-Bis(Methoxymethyl)Benzene
CID 81239

Frequently Asked Questions

What is the IUPAC name of 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene (CID 91723452) is 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene is CCC(C)OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene?
The InChIKey is UMDRPZRNUCQHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3O/c1-3-9(2)16-8-10-4-6-11(7-5-10)12(13,14)15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene?
1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 232.25 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butan-2-yloxymethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 91723452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).