propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate

C9H14F3NO2 — CID 177326378

IUPACpropan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(2)15-8(14)13-5-3-4-7(13)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyQKXDYKOLPBXQLB-UHFFFAOYSA-N
MW225.21 g/mol
LogP2.56
Rot. Bonds1

About propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate

propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 177326378) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID177326378
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namepropan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCCC1C(F)(F)F
InChIInChI=1S/C9H14F3NO2/c1-6(2)15-8(14)13-5-3-4-7(13)9(10,11)12/h6-7H,3-5H2,1-2H3
InChIKeyQKXDYKOLPBXQLB-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 177326378) is propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate is CC(C)OC(=O)N1CCCC1C(F)(F)F.
What is the InChIKey of propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is QKXDYKOLPBXQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-6(2)15-8(14)13-5-3-4-7(13)9(10,11)12/h6-7H,3-5H2,1-2H3.
What are the key properties of propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate?
propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177326378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).