1-butoxy-4-(trifluoromethyl)benzene;ethane

C13H19F3O — CID 144593328

IUPAC1-butoxy-4-(trifluoromethyl)benzene;ethane
SMILESCC.CCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O.C2H6/c1-2-3-8-15-10-6-4-9(5-7-10)11(12,13)14;1-2/h4-7H,2-3,8H2,1H3;1-2H3
InChIKeyXDMSCQVVNUVLFP-UHFFFAOYSA-N
MW248.29 g/mol
LogP4.91
Rot. Bonds4

About 1-butoxy-4-(trifluoromethyl)benzene;ethane

1-butoxy-4-(trifluoromethyl)benzene;ethane (PubChem CID 144593328) has the molecular formula C13H19F3O and a molecular weight of 248.29 g/mol. Its IUPAC name is 1-butoxy-4-(trifluoromethyl)benzene;ethane.

Molecular Properties

Compound Name1-butoxy-4-(trifluoromethyl)benzene;ethane
PubChem CID144593328
Molecular FormulaC13H19F3O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name1-butoxy-4-(trifluoromethyl)benzene;ethane
SMILESCC.CCCCOc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C11H13F3O.C2H6/c1-2-3-8-15-10-6-4-9(5-7-10)11(12,13)14;1-2/h4-7H,2-3,8H2,1H3;1-2H3
InChIKeyXDMSCQVVNUVLFP-UHFFFAOYSA-N
XLogP4.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 54.91
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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Related Compounds

1-butoxy-4-(trifluoromethyl)benzene
CID 16731800
1-(3-iodopropoxy)-4-(trifluoromethyl)benzene
CID 148798788
N-ethyl-5-[4-(trifluoromethyl)phenoxy]pentan-1-amine
CID 55073008
2-methyl-4-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 79361565
1,4-dipentoxybenzene
CID 18314717
1-(methoxymethoxy)-4-(trifluoromethyl)benzene
CID 11009076
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
[4-[2-(4-heptoxyphenyl)ethynyl]phenyl] 4-(trifluoromethyl)benzoate
CID 102146424
2-[4-[2-(4-heptoxyphenyl)ethyl]phenyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 173155722
4-butoxy-N-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]benzamide
CID 4288928
2,2-dimethyl-5-[4-(trifluoromethyl)phenoxy]pentanoic acid
CID 65254753

Frequently Asked Questions

What is the IUPAC name of 1-butoxy-4-(trifluoromethyl)benzene;ethane?
The IUPAC name of 1-butoxy-4-(trifluoromethyl)benzene;ethane (CID 144593328) is 1-butoxy-4-(trifluoromethyl)benzene;ethane.
What is the SMILES notation for 1-butoxy-4-(trifluoromethyl)benzene;ethane?
The canonical SMILES for 1-butoxy-4-(trifluoromethyl)benzene;ethane is CC.CCCCOc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-butoxy-4-(trifluoromethyl)benzene;ethane?
The InChIKey is XDMSCQVVNUVLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3O.C2H6/c1-2-3-8-15-10-6-4-9(5-7-10)11(12,13)14;1-2/h4-7H,2-3,8H2,1H3;1-2H3.
What are the key properties of 1-butoxy-4-(trifluoromethyl)benzene;ethane?
1-butoxy-4-(trifluoromethyl)benzene;ethane has a molecular weight of 248.29 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-4-(trifluoromethyl)benzene;ethane is sourced from PubChem (CID 144593328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).