2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate

C16H21F3O3 — CID 145345570

IUPAC2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C16H21F3O3/c1-4-15(2,3)22-14(20)12-6-8-13(9-7-12)21-11-5-10-16(17,18)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyDEDAZFHQMHIOEH-UHFFFAOYSA-N
MW318.33 g/mol
LogP4.75
Rot. Bonds7

About 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate

2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate (PubChem CID 145345570) has the molecular formula C16H21F3O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
PubChem CID145345570
Molecular FormulaC16H21F3O3
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Name2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate
SMILESCCC(C)(C)OC(=O)c1ccc(OCCCC(F)(F)F)cc1
InChIInChI=1S/C16H21F3O3/c1-4-15(2,3)22-14(20)12-6-8-13(9-7-12)21-11-5-10-16(17,18)19/h6-9H,4-5,10-11H2,1-3H3
InChIKeyDEDAZFHQMHIOEH-UHFFFAOYSA-N
XLogP4.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4,4,4-trifluorobutoxy)benzenecarboperoxoic acid
CID 146939193
4-(4,4,4-trifluorobutoxy)benzamide
CID 169016567
1-(4-butoxyphenyl)-5,5,5-trifluoropentan-1-one
CID 105123323
1-(4-butoxyphenyl)-4,4,4-trifluorobutan-1-one
CID 105106823
2-methylbutan-2-yl 4-[1,1,1,3,3,3-hexafluoro-2-[4-(2-methylbutan-2-yloxycarbonyl)phenyl]propan-2-yl]benzoate
CID 170068358
(4-formylphenyl) 4-(4,4,4-trifluorobutoxy)benzoate
CID 59850427
4-[2-(4,4,4-trifluorobutoxy)ethoxy]benzoic acid
CID 82788697
(NZ)-N-[1-[4-(4,4,4-trifluorobutoxy)phenyl]propylidene]hydroxylamine
CID 115514140
N-[[4-(4,4,4-trifluorobutoxy)phenyl]methyl]ethanamine
CID 115513082
(E)-3-(4-tert-butylphenyl)-1-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-en-1-one
CID 129017227
(E)-3-[4-[4-(4,4,4-trifluorobutoxy)benzoyl]oxyphenyl]prop-2-enoic acid
CID 59850420
1-ethyl-4-[4-(4,4,4-trifluorobutoxy)phenyl]benzene
CID 18335308

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate?
The IUPAC name of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate (CID 145345570) is 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate.
What is the SMILES notation for 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate?
The canonical SMILES for 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate is CCC(C)(C)OC(=O)c1ccc(OCCCC(F)(F)F)cc1.
What is the InChIKey of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate?
The InChIKey is DEDAZFHQMHIOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O3/c1-4-15(2,3)22-14(20)12-6-8-13(9-7-12)21-11-5-10-16(17,18)19/h6-9H,4-5,10-11H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate?
2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate has a molecular weight of 318.33 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-(4,4,4-trifluorobutoxy)benzoate is sourced from PubChem (CID 145345570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).