1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene

C13H17F3O — CID 91723152

IUPAC1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene
SMILESCCC(C)COCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O/c1-3-10(2)8-17-9-11-4-6-12(7-5-11)13(14,15)16/h4-7,10H,3,8-9H2,1-2H3
InChIKeyAFQIVXAGZNHKPS-UHFFFAOYSA-N
MW246.27 g/mol
LogP4.27
Rot. Bonds5

About 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene

1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene (PubChem CID 91723152) has the molecular formula C13H17F3O and a molecular weight of 246.27 g/mol. Its IUPAC name is 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene
PubChem CID91723152
Molecular FormulaC13H17F3O
Molecular Weight246.27 g/mol
Exact Mass246.12
IUPAC Name1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene
SMILESCCC(C)COCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C13H17F3O/c1-3-10(2)8-17-9-11-4-6-12(7-5-11)13(14,15)16/h4-7,10H,3,8-9H2,1-2H3
InChIKeyAFQIVXAGZNHKPS-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

Benzyl ethyl ether
CID 10873
Benzyl butyl ether
CID 61134
Benzenemethanol, 4-methyl-, 1-acetate
CID 75187
Benzyl methyl ether
CID 10869
p-Isopropylbenzyl acetate
CID 100990
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
2H-Pyran, tetrahydro-4-methyl-2-phenyl-, (2R,4S)-rel-
CID 15640305
1-(2-Methoxypropan-2-yl)-4-methylbenzene
CID 14121774

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene?
The IUPAC name of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene (CID 91723152) is 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene is CCC(C)COCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene?
The InChIKey is AFQIVXAGZNHKPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O/c1-3-10(2)8-17-9-11-4-6-12(7-5-11)13(14,15)16/h4-7,10H,3,8-9H2,1-2H3.
What are the key properties of 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene?
1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene has a molecular weight of 246.27 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylbutoxymethyl)-4-(trifluoromethyl)benzene is sourced from PubChem (CID 91723152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).