1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate

C18H27F3O2 — CID 123150592

IUPAC1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate
SMILESCCC(C)c1ccccc1C(F)(F)F.CCOC(=O)C(C)CC
InChIInChI=1S/C11H13F3.C7H14O2/c1-3-8(2)9-6-4-5-7-10(9)11(12,13)14;1-4-6(3)7(8)9-5-2/h4-8H,3H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyNBXOMIQNXRKNOE-UHFFFAOYSA-N
MW332.41 g/mol
LogP5.81
Rot. Bonds5

About 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate

1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate (PubChem CID 123150592) has the molecular formula C18H27F3O2 and a molecular weight of 332.41 g/mol. Its IUPAC name is 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate
PubChem CID123150592
Molecular FormulaC18H27F3O2
Molecular Weight332.41 g/mol
Exact Mass332.20
IUPAC Name1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate
SMILESCCC(C)c1ccccc1C(F)(F)F.CCOC(=O)C(C)CC
InChIInChI=1S/C11H13F3.C7H14O2/c1-3-8(2)9-6-4-5-7-10(9)11(12,13)14;1-4-6(3)7(8)9-5-2/h4-8H,3H2,1-2H3;6H,4-5H2,1-3H3
InChIKeyNBXOMIQNXRKNOE-UHFFFAOYSA-N
XLogP5.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.41
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate?
The IUPAC name of 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate (CID 123150592) is 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate.
What is the SMILES notation for 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate?
The canonical SMILES for 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate is CCC(C)c1ccccc1C(F)(F)F.CCOC(=O)C(C)CC.
What is the InChIKey of 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate?
The InChIKey is NBXOMIQNXRKNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3.C7H14O2/c1-3-8(2)9-6-4-5-7-10(9)11(12,13)14;1-4-6(3)7(8)9-5-2/h4-8H,3H2,1-2H3;6H,4-5H2,1-3H3.
What are the key properties of 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate?
1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate has a molecular weight of 332.41 g/mol, XLogP of 5.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2-(trifluoromethyl)benzene;ethyl 2-methylbutanoate is sourced from PubChem (CID 123150592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).