(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate

C9H13F3O2 — CID 149076499

IUPAC(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
SMILESCC(C)(CC1CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(2,5-6-3-4-6)14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyQPERPAQSHGBUGS-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.67
Rot. Bonds3

About (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate

(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate (PubChem CID 149076499) has the molecular formula C9H13F3O2 and a molecular weight of 210.19 g/mol. Its IUPAC name is (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
PubChem CID149076499
Molecular FormulaC9H13F3O2
Molecular Weight210.19 g/mol
Exact Mass210.09
IUPAC Name(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate
SMILESCC(C)(CC1CC1)OC(=O)C(F)(F)F
InChIInChI=1S/C9H13F3O2/c1-8(2,5-6-3-4-6)14-7(13)9(10,11)12/h6H,3-5H2,1-2H3
InChIKeyQPERPAQSHGBUGS-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-Methylpentan-2-yl trifluoroacetate
CID 91721713
5-Methyl-2-hexanol, trifluoroacetate
CID 91692806
2-Methylhexan-2-yl trifluoroacetate
CID 91721677
(1,1,1-Trifluoro-5-methylhexan-2-yl) acetate
CID 11287310
(3,3,4,4,6,6-Hexafluoro-2-methylhexan-2-yl) 2-methylbutanoate
CID 58881426
(3,3,4,4,5,5,6,6-Octafluoro-2-methylhexan-2-yl) 2-fluoro-2-methylbutanoate
CID 58937685
2,4-Dimethylpentan-2-yl 2,2,2-trifluoroacetate
CID 59815726
[(2S)-1,1,1-trifluoro-5-methylhexan-2-yl] acetate
CID 88154719
3-(Trifluoromethyl)heptan-3-yl acetate
CID 88533375
2-Methylpentan-2-yl 2,2-difluoroacetate
CID 89147922
(1,1,1-Trifluoro-2-methylpentan-2-yl) acetate
CID 147726803
[1-(Trifluoromethyl)cyclopentyl] 2-methylpropanoate
CID 155207617

Frequently Asked Questions

What is the IUPAC name of (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate (CID 149076499) is (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate is CC(C)(CC1CC1)OC(=O)C(F)(F)F.
What is the InChIKey of (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is QPERPAQSHGBUGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3O2/c1-8(2,5-6-3-4-6)14-7(13)9(10,11)12/h6H,3-5H2,1-2H3.
What are the key properties of (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate?
(1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 210.19 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-cyclopropyl-2-methylpropan-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 149076499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).