methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate

C10H7F5O2 — CID 14007750

IUPACmethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
SMILESCOC(=O)c1ccccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F5O2/c1-17-8(16)6-4-2-3-5-7(6)9(11,12)10(13,14)15/h2-5H,1H3
InChIKeyINADJFUWMPHCSJ-UHFFFAOYSA-N
MW254.15 g/mol
LogP3.13
Rot. Bonds2

About methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate

methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate (PubChem CID 14007750) has the molecular formula C10H7F5O2 and a molecular weight of 254.15 g/mol. Its IUPAC name is methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate.

Molecular Properties

Compound Namemethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
PubChem CID14007750
Molecular FormulaC10H7F5O2
Molecular Weight254.15 g/mol
Exact Mass254.04
IUPAC Namemethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
SMILESCOC(=O)c1ccccc1C(F)(F)C(F)(F)F
InChIInChI=1S/C10H7F5O2/c1-17-8(16)6-4-2-3-5-7(6)9(11,12)10(13,14)15/h2-5H,1H3
InChIKeyINADJFUWMPHCSJ-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.15
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[1,1,1,3,3,3-hexafluoro-2-(2-methoxycarbonylphenyl)propan-2-yl]benzoate
CID 139743551
methyl 2-(trifluoromethyl)benzoate
CID 2775578
ethyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate
CID 53392900
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-(2-methyl-3-oxobutan-2-yl)benzoate
CID 10751401
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-methylbenzoate;1,1,1-trifluoroethane
CID 156877365
methyl 2-(2,2,3,3,4,4,4-heptafluorobutanoyl)benzoate
CID 146010980
methyl 2-[[2-(trifluoromethyl)phenyl]carbamoyl]benzoate
CID 108785392
methyl 3-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]benzoate
CID 134630678
methyl 2-[(1S)-1-amino-2,2,3,3,3-pentafluoropropyl]benzoate
CID 171311860
methyl 2-hydrazinyl-3-(trifluoromethyl)benzoate
CID 170909561

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
The IUPAC name of methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate (CID 14007750) is methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate.
What is the SMILES notation for methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
The canonical SMILES for methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate is COC(=O)c1ccccc1C(F)(F)C(F)(F)F.
What is the InChIKey of methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
The InChIKey is INADJFUWMPHCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F5O2/c1-17-8(16)6-4-2-3-5-7(6)9(11,12)10(13,14)15/h2-5H,1H3.
What are the key properties of methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate?
methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate has a molecular weight of 254.15 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1,1,2,2,2-pentafluoroethyl)benzoate is sourced from PubChem (CID 14007750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).