methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

C5H3ClF6O2 — CID 13024469

IUPACmethyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCOC(=O)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3
InChIKeySCFPEEUERPSNPO-UHFFFAOYSA-N
MW244.52 g/mol
LogP2.26
Rot. Bonds1

About methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate

methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (PubChem CID 13024469) has the molecular formula C5H3ClF6O2 and a molecular weight of 244.52 g/mol. Its IUPAC name is methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
PubChem CID13024469
Molecular FormulaC5H3ClF6O2
Molecular Weight244.52 g/mol
Exact Mass243.97
IUPAC Namemethyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
SMILESCOC(=O)C(Cl)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H3ClF6O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3
InChIKeySCFPEEUERPSNPO-UHFFFAOYSA-N
XLogP2.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.52
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(propan-2-ylideneamino) 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate
CID 71672503
methyl 7-chloro-2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptanoate
CID 2782477
dimethyl 2-(chloromethyl)-2-fluoropropanedioate
CID 118607733
methyl 2-chloro-2-ethylsulfanyl-2-fluoroacetate
CID 10899378
3,3-difluoro-2-methoxycarbonyl-2-methylbutanoic acid
CID 135382206
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 2-bromo-2-chloropropanoate
CID 11052670
methyl 2-fluoro-2-(trifluoromethyl)but-3-enoate
CID 18924168
methyl 2-methyl-2-(trifluoromethyl)butanoate
CID 20742589
methyl (2R,3R)-2,3-dichloro-3-fluoro-2-methylpropanoate
CID 12587002
2,3,3,4,4,4-hexafluoro-2-methoxycarbonylbutanoic acid
CID 139815427
methyl 2,2-difluoro-3,3-dihydroxybutanoate
CID 91543242

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The IUPAC name of methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate (CID 13024469) is methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate.
What is the SMILES notation for methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The canonical SMILES for methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is COC(=O)C(Cl)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
The InChIKey is SCFPEEUERPSNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3ClF6O2/c1-14-2(13)3(6,4(7,8)9)5(10,11)12/h1H3.
What are the key properties of methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate?
methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate has a molecular weight of 244.52 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3,3,3-trifluoro-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 13024469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).