(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate

C12H13F3O2 — CID 174820218

IUPAC(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3O2/c1-12(2,3)6-11(16)17-10-5-8(14)7(13)4-9(10)15/h4-5H,6H2,1-3H3
InChIKeyIAZPSECQKLTNDG-UHFFFAOYSA-N
MW246.23 g/mol
LogP3.45
Rot. Bonds2

About (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate

(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate (PubChem CID 174820218) has the molecular formula C12H13F3O2 and a molecular weight of 246.23 g/mol. Its IUPAC name is (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate
PubChem CID174820218
Molecular FormulaC12H13F3O2
Molecular Weight246.23 g/mol
Exact Mass246.09
IUPAC Name(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)Oc1cc(F)c(F)cc1F
InChIInChI=1S/C12H13F3O2/c1-12(2,3)6-11(16)17-10-5-8(14)7(13)4-9(10)15/h4-5H,6H2,1-3H3
InChIKeyIAZPSECQKLTNDG-UHFFFAOYSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,4,5-trifluorophenyl) N-tert-butylcarbamate
CID 127550277
tert-butyl 2-(2,4,5-trifluorophenoxy)acetate
CID 91623166
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
(2-methylphenyl) 3,3-dimethylbutanoate
CID 78776850
(2-tert-butyl-4-methoxyphenyl) 2-(2,4,5-trifluorophenyl)acetate
CID 135369091
[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 163437891
[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
CID 70463268
(2-fluorophenyl)methyl 3,3-dimethylbutanoate
CID 78760332
2-(4-acetyloxy-2,5-difluorophenyl)acetic acid
CID 166114241
(2,4-difluorophenyl) propanoate
CID 18525986
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 46828553
(7-methylquinolin-6-yl) 3,3-dimethylbutanoate
CID 175226125

Frequently Asked Questions

What is the IUPAC name of (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate?
The IUPAC name of (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate (CID 174820218) is (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate?
The canonical SMILES for (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)Oc1cc(F)c(F)cc1F.
What is the InChIKey of (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate?
The InChIKey is IAZPSECQKLTNDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2/c1-12(2,3)6-11(16)17-10-5-8(14)7(13)4-9(10)15/h4-5H,6H2,1-3H3.
What are the key properties of (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate?
(2,4,5-trifluorophenyl) 3,3-dimethylbutanoate has a molecular weight of 246.23 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4,5-trifluorophenyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 174820218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).