propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate

C8H13F3O2 — CID 158265536

IUPACpropan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
SMILESCC(C)OC(=O)C[C@@H](C)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-5(2)13-7(12)4-6(3)8(9,10)11/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyVWHYWMRJXAZUDS-ZCFIWIBFSA-N
MW198.18 g/mol
LogP2.53
Rot. Bonds3

About propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate

propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate (PubChem CID 158265536) has the molecular formula C8H13F3O2 and a molecular weight of 198.18 g/mol. Its IUPAC name is propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
PubChem CID158265536
Molecular FormulaC8H13F3O2
Molecular Weight198.18 g/mol
Exact Mass198.09
IUPAC Namepropan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate
SMILESCC(C)OC(=O)C[C@@H](C)C(F)(F)F
InChIInChI=1S/C8H13F3O2/c1-5(2)13-7(12)4-6(3)8(9,10)11/h5-6H,4H2,1-3H3/t6-/m1/s1
InChIKeyVWHYWMRJXAZUDS-ZCFIWIBFSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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

dipropan-2-yl 2-(trifluoromethyl)butanedioate
CID 23241115
propan-2-yl 4,4,4-trichloro-3-methylbutanoate
CID 134975622
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylbutanoate
CID 162592800
propan-2-yl (4S)-4-amino-5,5,5-trifluoropentanoate
CID 153321783
dipropan-2-yl 2,2-difluorobutanedioate
CID 146671744
propan-2-yl (3R)-3-(dihydroxyamino)oxybutanoate
CID 89005667
dipropan-2-yl (2S)-2-[(2,2,2-trifluoroacetyl)amino]butanedioate
CID 14251837
4,4,4-trifluoro-N,N-dihydroxy-3-methylbutanamide
CID 89116562
1-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 4-O-propan-2-yl 2-methylidenebutanedioate
CID 139842361
2-(1-methoxyethyl)-4-oxo-4-propan-2-yloxybutanoic acid
CID 118686479
propan-2-yl 4-(fluoromethyl)-3-methylpent-4-enoate
CID 89298596
propan-2-yl 3,3,3-trifluoro-2-methylpropanoate
CID 13183702

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate?
The IUPAC name of propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate (CID 158265536) is propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate.
What is the SMILES notation for propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate?
The canonical SMILES for propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate is CC(C)OC(=O)C[C@@H](C)C(F)(F)F.
What is the InChIKey of propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate?
The InChIKey is VWHYWMRJXAZUDS-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H13F3O2/c1-5(2)13-7(12)4-6(3)8(9,10)11/h5-6H,4H2,1-3H3/t6-/m1/s1.
What are the key properties of propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate?
propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate has a molecular weight of 198.18 g/mol, XLogP of 2.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3R)-4,4,4-trifluoro-3-methylbutanoate is sourced from PubChem (CID 158265536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).