[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate

C16H21F3O2 — CID 145448297

IUPAC[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate
SMILESCCCC(=O)OC(c1cc(C)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H21F3O2/c1-5-6-14(20)21-15(10(2)3)12-7-11(4)8-13(9-12)16(17,18)19/h7-10,15H,5-6H2,1-4H3
InChIKeyMKRYYSJHPITGQJ-UHFFFAOYSA-N
MW302.34 g/mol
LogP5.05
Rot. Bonds5

About [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate

[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate (PubChem CID 145448297) has the molecular formula C16H21F3O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate.

Molecular Properties

Compound Name[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate
PubChem CID145448297
Molecular FormulaC16H21F3O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate
SMILESCCCC(=O)OC(c1cc(C)cc(C(F)(F)F)c1)C(C)C
InChIInChI=1S/C16H21F3O2/c1-5-6-14(20)21-15(10(2)3)12-7-11(4)8-13(9-12)16(17,18)19/h7-10,15H,5-6H2,1-4H3
InChIKeyMKRYYSJHPITGQJ-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.34
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate 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

ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroacetate
CID 134832982
ethyl 2-amino-2-[3,5-bis(trifluoromethyl)phenyl]acetate
CID 79015790
(1S)-N-ethyl-1-[3-methyl-5-(trifluoromethyl)phenyl]ethanamine
CID 58900711
1-[(1S)-1-methoxy-2-methylpropyl]-3,5-bis(trifluoromethyl)benzene
CID 145448265
methyl 2,3-dihydroxy-3-[3-methyl-5-(trifluoromethyl)phenyl]propanoate
CID 171864563
[(3R)-4-methyl-3-[4-(trifluoromethyl)phenoxy]pentan-2-yl] pentanoate
CID 145114722
[2-methyl-4-[1-[4-[4-(trifluoromethyl)phenyl]phenyl]ethylsulfanyl]phenyl] butanoate
CID 90747453
[3-methyl-5-(trifluoromethyl)phenyl]methanediamine
CID 156527532
[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl] acetate
CID 102127069
ethyl 2-amino-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetate
CID 115350925
1-[3,5-bis(trifluoromethyl)phenyl]ethanol;pentane
CID 143627234
N-methyl-N-[(1S)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-1-phenylethanamine
CID 59711097

Frequently Asked Questions

What is the IUPAC name of [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate?
The IUPAC name of [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate (CID 145448297) is [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate.
What is the SMILES notation for [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate?
The canonical SMILES for [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate is CCCC(=O)OC(c1cc(C)cc(C(F)(F)F)c1)C(C)C.
What is the InChIKey of [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate?
The InChIKey is MKRYYSJHPITGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O2/c1-5-6-14(20)21-15(10(2)3)12-7-11(4)8-13(9-12)16(17,18)19/h7-10,15H,5-6H2,1-4H3.
What are the key properties of [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate?
[2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate has a molecular weight of 302.34 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-1-[3-methyl-5-(trifluoromethyl)phenyl]propyl] butanoate is sourced from PubChem (CID 145448297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).