cyclopropyl 3,3,3-trifluoro-2-methylpropanoate

C7H9F3O2 — CID 163905961

IUPACcyclopropyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC1CC1)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4(7(8,9)10)6(11)12-5-2-3-5/h4-5H,2-3H2,1H3
InChIKeyQNXSQLCSRQRKJW-UHFFFAOYSA-N
MW182.14 g/mol
LogP1.89
Rot. Bonds2

About cyclopropyl 3,3,3-trifluoro-2-methylpropanoate

cyclopropyl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 163905961) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is cyclopropyl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Namecyclopropyl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID163905961
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Namecyclopropyl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C(=O)OC1CC1)C(F)(F)F
InChIInChI=1S/C7H9F3O2/c1-4(7(8,9)10)6(11)12-5-2-3-5/h4-5H,2-3H2,1H3
InChIKeyQNXSQLCSRQRKJW-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

cyclopropyl 2-methylpropanoate
CID 54511576
(4-propan-2-ylcyclohexyl) 2,3,3-trimethylbutanoate
CID 123610766
(2-oxooxolan-3-yl) 3,3,3-trifluoro-2-methylpropanoate
CID 58225852
[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56608480
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702
[4-[4-[4-[(2R)-2-fluoropropanoyl]oxycyclohexyl]phenyl]cyclohexyl] (2R)-2-fluoropropanoate
CID 56612652
(4-tert-butylcyclohexyl) 2-aminopropanoate
CID 134275892
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methylbutanoate
CID 20826514
(4-hydroxycyclohexyl) 2,2-difluoroacetate
CID 58225902
cyclobutyl (2S)-2-aminopropanoate
CID 45086620
(4-methylcyclohexyl) (2S)-2-amino-3-methylbutanoate
CID 61278229
bis(4-tert-butylcyclohexyl) (2R,3R)-2,3-dihydroxybutanedioate
CID 70925701

Frequently Asked Questions

What is the IUPAC name of cyclopropyl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of cyclopropyl 3,3,3-trifluoro-2-methylpropanoate (CID 163905961) is cyclopropyl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for cyclopropyl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for cyclopropyl 3,3,3-trifluoro-2-methylpropanoate is CC(C(=O)OC1CC1)C(F)(F)F.
What is the InChIKey of cyclopropyl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is QNXSQLCSRQRKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-4(7(8,9)10)6(11)12-5-2-3-5/h4-5H,2-3H2,1H3.
What are the key properties of cyclopropyl 3,3,3-trifluoro-2-methylpropanoate?
cyclopropyl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 182.14 g/mol, XLogP of 1.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 163905961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).