ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate

C9H15F4NO2 — CID 177327063

IUPACethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC.COC(=O)N1CC(F)CC1C(F)(F)F
InChIInChI=1S/C7H9F4NO2.C2H6/c1-14-6(13)12-3-4(8)2-5(12)7(9,10)11;1-2/h4-5H,2-3H2,1H3;1-2H3
InChIKeyNJJISQKMLOACJW-UHFFFAOYSA-N
MW245.22 g/mol
LogP2.75
Rot. Bonds

About ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate

ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 177327063) has the molecular formula C9H15F4NO2 and a molecular weight of 245.22 g/mol. Its IUPAC name is ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID177327063
Molecular FormulaC9H15F4NO2
Molecular Weight245.22 g/mol
Exact Mass245.10
IUPAC Nameethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC.COC(=O)N1CC(F)CC1C(F)(F)F
InChIInChI=1S/C7H9F4NO2.C2H6/c1-14-6(13)12-3-4(8)2-5(12)7(9,10)11;1-2/h4-5H,2-3H2,1H3;1-2H3
InChIKeyNJJISQKMLOACJW-UHFFFAOYSA-N
XLogP2.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.22
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 177327063) is ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate is CC.COC(=O)N1CC(F)CC1C(F)(F)F.
What is the InChIKey of ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is NJJISQKMLOACJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F4NO2.C2H6/c1-14-6(13)12-3-4(8)2-5(12)7(9,10)11;1-2/h4-5H,2-3H2,1H3;1-2H3.
What are the key properties of ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate?
ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 245.22 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 4-fluoro-2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177327063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).