butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene

C21H25F3O2 — CID 142134516

IUPACbutyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCOC(=O)CC.Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3.C7H14O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15,16)17;1-3-5-6-9-7(8)4-2/h2-9H,1H3;3-6H2,1-2H3
InChIKeyMBGXJBXVBAOHQT-UHFFFAOYSA-N
MW366.42 g/mol
LogP6.42
Rot. Bonds5

About butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene

butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene (PubChem CID 142134516) has the molecular formula C21H25F3O2 and a molecular weight of 366.42 g/mol. Its IUPAC name is butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene.

Molecular Properties

Compound Namebutyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene
PubChem CID142134516
Molecular FormulaC21H25F3O2
Molecular Weight366.42 g/mol
Exact Mass366.18
IUPAC Namebutyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene
SMILESCCCCOC(=O)CC.Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C14H11F3.C7H14O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15,16)17;1-3-5-6-9-7(8)4-2/h2-9H,1H3;3-6H2,1-2H3
InChIKeyMBGXJBXVBAOHQT-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 56.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
The IUPAC name of butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene (CID 142134516) is butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene.
What is the SMILES notation for butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
The canonical SMILES for butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene is CCCCOC(=O)CC.Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
The InChIKey is MBGXJBXVBAOHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3.C7H14O2/c1-10-2-4-11(5-3-10)12-6-8-13(9-7-12)14(15,16)17;1-3-5-6-9-7(8)4-2/h2-9H,1H3;3-6H2,1-2H3.
What are the key properties of butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene?
butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene has a molecular weight of 366.42 g/mol, XLogP of 6.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl propanoate;1-methyl-4-[4-(trifluoromethyl)phenyl]benzene is sourced from PubChem (CID 142134516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).