2-methylpentyl 2,2,2-trifluoroacetate

C8H13F3O2 — CID 537617

IUPAC2-methylpentyl 2,2,2-trifluoroacetate
SMILESCCCC(C)COC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-4-6(2)5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyGBYOBQDQHJMOCS-UHFFFAOYSA-N
MW198.18 g/mol
LogP2.53
Rot. Bonds4

About 2-methylpentyl 2,2,2-trifluoroacetate

2-methylpentyl 2,2,2-trifluoroacetate (PubChem CID 537617) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is 2-methylpentyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methylpentyl 2,2,2-trifluoroacetate
PubChem CID537617
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Name2-methylpentyl 2,2,2-trifluoroacetate
SMILESCCCC(C)COC(=O)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-3-4-6(2)5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3
InChIKeyGBYOBQDQHJMOCS-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-Pentanol, 2-methyl-, 1-acetate
CID 24625
2-Ethyl-1-butanol, pentafluoropropionate
CID 91691592
Isohexyl acetate
CID 6427122
1,2-Dimethylbutyl 2,2,2-trifluoroacetate
CID 522543
Trifluoroacetic acid, 3-methylbutyl ester
CID 520588
Acetic acid, trifluoro-, pentyl ester
CID 520589
Trifluoroacetic acid, 4-methylpentyl ester
CID 537783
Acetic acid, fluoro-, 2-ethylpentyl ester
CID 45135
Ethyl 2-ethyl-3,3-difluorobutanoate
CID 12927205
4,4,4-Trifluorobutyl isobutanoate
CID 13902849
3-Methyl-1-butanol, pentafluoropropionate
CID 536961
1-Heptafluorobutyryloxy-2-methylpentane
CID 537610

Frequently Asked Questions

What is the IUPAC name of 2-methylpentyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-methylpentyl 2,2,2-trifluoroacetate (CID 537617) is 2-methylpentyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methylpentyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-methylpentyl 2,2,2-trifluoroacetate is CCCC(C)COC(=O)C(F)(F)F.
What is the InChIKey of 2-methylpentyl 2,2,2-trifluoroacetate?
The InChIKey is GBYOBQDQHJMOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-3-4-6(2)5-13-7(12)8(9,10)11/h6H,3-5H2,1-2H3.
What are the key properties of 2-methylpentyl 2,2,2-trifluoroacetate?
2-methylpentyl 2,2,2-trifluoroacetate has a molecular weight of 198.18 g/mol, XLogP of 2.53, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpentyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 537617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).