3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C9H12F6O2 — CID 2748426

IUPAC3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCC(C)CCOC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O2/c1-5(2)3-4-17-7(16)6(8(10,11)12)9(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyVQZXMMZDVBPIAU-UHFFFAOYSA-N
MW266.18 g/mol
LogP3.32
Rot. Bonds4

About 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate

3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 2748426) has the molecular formula C9H12F6O2 and a molecular weight of 266.18 g/mol. Its IUPAC name is 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Name3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID2748426
Molecular FormulaC9H12F6O2
Molecular Weight266.18 g/mol
Exact Mass266.07
IUPAC Name3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCC(C)CCOC(=O)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C9H12F6O2/c1-5(2)3-4-17-7(16)6(8(10,11)12)9(13,14)15/h5-6H,3-4H2,1-2H3
InChIKeyVQZXMMZDVBPIAU-UHFFFAOYSA-N
XLogP3.32
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.18
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-methylbutyl 2,3,3,4-tetramethylpentanoate
CID 91159901
2-cyanoethyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 2748435
3-methylbutyl 2,3,4-trimethylpentanoate
CID 118374858
bis(3-methylbutyl) 2-hydroxybutanedioate
CID 10308226
3-methylbutyl 2-hydroxybutanoate
CID 14923813
3-methylbutyl 2,3-dihydroxypropanoate
CID 87068414
3-methylbutyl 3-methyl-2-sulfanylbutanoate
CID 107018436
3-methylbutyl acetate;oxophosphanium
CID 159706016
(2R,3R)-2,3-dihydroxy-4-(3-methylbutoxy)-4-oxobutanoic acid
CID 141434844
3-methylbutyl (2S)-2-amino-3-methylpentanoate
CID 61279066
2-O-tert-butyl 1-O-(3-methylbutyl) oxalate
CID 56996689
chloro 3-methylbutyl carbonate
CID 22341746

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 2748426) is 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is CC(C)CCOC(=O)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is VQZXMMZDVBPIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F6O2/c1-5(2)3-4-17-7(16)6(8(10,11)12)9(13,14)15/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 266.18 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 2748426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).