methyl (3S)-2,2,3-trifluorobutanoate

C5H7F3O2 — CID 139504905

IUPACmethyl (3S)-2,2,3-trifluorobutanoate
SMILESCOC(=O)C(F)(F)[C@H](C)F
InChIInChI=1S/C5H7F3O2/c1-3(6)5(7,8)4(9)10-2/h3H,1-2H3/t3-/m0/s1
InChIKeyCQLPZJMVBZTCHH-VKHMYHEASA-N
MW156.10 g/mol
LogP1.15
Rot. Bonds2

About methyl (3S)-2,2,3-trifluorobutanoate

methyl (3S)-2,2,3-trifluorobutanoate (PubChem CID 139504905) has the molecular formula C5H7F3O2 and a molecular weight of 156.10 g/mol. Its IUPAC name is methyl (3S)-2,2,3-trifluorobutanoate.

Molecular Properties

Compound Namemethyl (3S)-2,2,3-trifluorobutanoate
PubChem CID139504905
Molecular FormulaC5H7F3O2
Molecular Weight156.10 g/mol
Exact Mass156.04
IUPAC Namemethyl (3S)-2,2,3-trifluorobutanoate
SMILESCOC(=O)C(F)(F)[C@H](C)F
InChIInChI=1S/C5H7F3O2/c1-3(6)5(7,8)4(9)10-2/h3H,1-2H3/t3-/m0/s1
InChIKeyCQLPZJMVBZTCHH-VKHMYHEASA-N
XLogP1.15
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.10
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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dimethyl 2,2-di(propan-2-yl)propanedioate
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methyl 2,2-dimethylpropanoate;2-methylpropan-1-ol
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methyl 2,3,3,4,4-pentafluorobutanoate
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dimethyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-icosafluorododecanedioate
CID 2737119
methyl N-(1-fluoroethyl)carbamate
CID 166647333
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
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CID 154853473

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-2,2,3-trifluorobutanoate?
The IUPAC name of methyl (3S)-2,2,3-trifluorobutanoate (CID 139504905) is methyl (3S)-2,2,3-trifluorobutanoate.
What is the SMILES notation for methyl (3S)-2,2,3-trifluorobutanoate?
The canonical SMILES for methyl (3S)-2,2,3-trifluorobutanoate is COC(=O)C(F)(F)[C@H](C)F.
What is the InChIKey of methyl (3S)-2,2,3-trifluorobutanoate?
The InChIKey is CQLPZJMVBZTCHH-VKHMYHEASA-N. The full InChI is InChI=1S/C5H7F3O2/c1-3(6)5(7,8)4(9)10-2/h3H,1-2H3/t3-/m0/s1.
What are the key properties of methyl (3S)-2,2,3-trifluorobutanoate?
methyl (3S)-2,2,3-trifluorobutanoate has a molecular weight of 156.10 g/mol, XLogP of 1.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-2,2,3-trifluorobutanoate is sourced from PubChem (CID 139504905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).