propan-2-yl 3,3,3-trifluoro-2-methylpropanoate

C7H11F3O2 — CID 13183702

IUPACpropan-2-yl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-4(2)12-6(11)5(3)7(8,9)10/h4-5H,1-3H3
InChIKeyJMBNVMVVJDZDPT-UHFFFAOYSA-N
MW184.16 g/mol
LogP2.14
Rot. Bonds2

About propan-2-yl 3,3,3-trifluoro-2-methylpropanoate

propan-2-yl 3,3,3-trifluoro-2-methylpropanoate (PubChem CID 13183702) has the molecular formula C7H11F3O2 and a molecular weight of 184.16 g/mol. Its IUPAC name is propan-2-yl 3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3,3,3-trifluoro-2-methylpropanoate
PubChem CID13183702
Molecular FormulaC7H11F3O2
Molecular Weight184.16 g/mol
Exact Mass184.07
IUPAC Namepropan-2-yl 3,3,3-trifluoro-2-methylpropanoate
SMILESCC(C)OC(=O)C(C)C(F)(F)F
InChIInChI=1S/C7H11F3O2/c1-4(2)12-6(11)5(3)7(8,9)10/h4-5H,1-3H3
InChIKeyJMBNVMVVJDZDPT-UHFFFAOYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

propan-2-yl (2R)-2,3,3-trimethylbutanoate
CID 59132044
dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
ethenyl 3,3,3-trifluoro-2-methylpropanoate
CID 174926990
cyclopropyl 3,3,3-trifluoro-2-methylpropanoate
CID 163905961
diethyl 2,3-bis(1,1,1-trifluoropropan-2-yl)but-2-enedioate
CID 173178621
dipropan-2-yl 2-(3,3,3-trifluoropropyl)propanedioate
CID 113360241
propan-2-yl 3-imino-2-(trifluoromethyl)butanoate
CID 54144597
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
propan-2-yl 2-aminopropanoate
CID 11804791
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
CID 158265536
propan-2-yl carbamate;2,2,2-trifluoroacetic acid
CID 172725530

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
The IUPAC name of propan-2-yl 3,3,3-trifluoro-2-methylpropanoate (CID 13183702) is propan-2-yl 3,3,3-trifluoro-2-methylpropanoate.
What is the SMILES notation for propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
The canonical SMILES for propan-2-yl 3,3,3-trifluoro-2-methylpropanoate is CC(C)OC(=O)C(C)C(F)(F)F.
What is the InChIKey of propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
The InChIKey is JMBNVMVVJDZDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11F3O2/c1-4(2)12-6(11)5(3)7(8,9)10/h4-5H,1-3H3.
What are the key properties of propan-2-yl 3,3,3-trifluoro-2-methylpropanoate?
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 184.16 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 13183702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).