methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate

C17H23F3O2 — CID 160774302

IUPACmethyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate
SMILESCOC(=O)C(C)(C)C(C)(C)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3O2/c1-15(2,16(3,4)14(21)22-5)11-10-12-6-8-13(9-7-12)17(18,19)20/h6-9H,10-11H2,1-5H3
InChIKeyRZSWEJVMUSKQGB-UHFFFAOYSA-N
MW316.36 g/mol
LogP4.86
Rot. Bonds5

About methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate

methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate (PubChem CID 160774302) has the molecular formula C17H23F3O2 and a molecular weight of 316.36 g/mol. Its IUPAC name is methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate.

Molecular Properties

Compound Namemethyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate
PubChem CID160774302
Molecular FormulaC17H23F3O2
Molecular Weight316.36 g/mol
Exact Mass316.17
IUPAC Namemethyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate
SMILESCOC(=O)C(C)(C)C(C)(C)CCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H23F3O2/c1-15(2,16(3,4)14(21)22-5)11-10-12-6-8-13(9-7-12)17(18,19)20/h6-9H,10-11H2,1-5H3
InChIKeyRZSWEJVMUSKQGB-UHFFFAOYSA-N
XLogP4.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2,2-dimethyl-4-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenoxy]butanoate
CID 146593777
1-methoxy-3-[2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 38212879
methyl 3-[3-[(4-chlorophenyl)methyl]-2,4,6-trioxo-5-[[4-(trifluoromethyl)phenyl]methyl]-1,3,5-triazinan-1-yl]-2,2-dimethylpropanoate
CID 130278501
2-methyl-5-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 46209743
1-methyl-4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 20686233
3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 79202389
4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoic acid
CID 151091518
N-[(2S)-2-hydroxy-3-methoxy-2-methylpropyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 95987114
N-[2-(4-methoxyphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 2162417
4-(methoxymethyl)-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 30843162
diethyl 2-methoxy-2-[[4-(trifluoromethyl)phenyl]methyl]propanedioate
CID 11244970
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712

Frequently Asked Questions

What is the IUPAC name of methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate?
The IUPAC name of methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate (CID 160774302) is methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate.
What is the SMILES notation for methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate?
The canonical SMILES for methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate is COC(=O)C(C)(C)C(C)(C)CCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate?
The InChIKey is RZSWEJVMUSKQGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3O2/c1-15(2,16(3,4)14(21)22-5)11-10-12-6-8-13(9-7-12)17(18,19)20/h6-9H,10-11H2,1-5H3.
What are the key properties of methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate?
methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate has a molecular weight of 316.36 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2,3,3-tetramethyl-5-[4-(trifluoromethyl)phenyl]pentanoate is sourced from PubChem (CID 160774302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).