[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate

C15H12F9NO2 — CID 174942887

IUPAC[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2ccc(C(F)(C(F)F)C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C15H12F9NO2/c16-11(17)13(18,15(22,23)24)10-3-1-8(2-4-10)9-5-6-25(7-9)27-12(26)14(19,20)21/h1-4,9,11H,5-7H2
InChIKeyPACGDMRJTMGFAY-UHFFFAOYSA-N
MW409.25 g/mol
LogP4.49
Rot. Bonds4

About [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate

[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 174942887) has the molecular formula C15H12F9NO2 and a molecular weight of 409.25 g/mol. Its IUPAC name is [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
PubChem CID174942887
Molecular FormulaC15H12F9NO2
Molecular Weight409.25 g/mol
Exact Mass409.07
IUPAC Name[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate
SMILESO=C(ON1CCC(c2ccc(C(F)(C(F)F)C(F)(F)F)cc2)C1)C(F)(F)F
InChIInChI=1S/C15H12F9NO2/c16-11(17)13(18,15(22,23)24)10-3-1-8(2-4-10)9-5-6-25(7-9)27-12(26)14(19,20)21/h1-4,9,11H,5-7H2
InChIKeyPACGDMRJTMGFAY-UHFFFAOYSA-N
XLogP4.49
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.25
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Hydroxylamine, O-acetyl-N-ethyl-N-(alpha-methyl-m-(trifluoromethyl)phenethyl)-
CID 3024373
(4-Phenylpiperidin-1-yl) 2,2,2-trifluoroacetate
CID 57289962
[(2R,4S)-4-cyano-2-(3-fluorophenyl)pyrrolidin-1-yl] 2,2,2-trifluoroacetate
CID 66691685
[3-[[4-(Trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] acetate
CID 67170982
Acetic acid;3,3-difluoro-4-phenylpyrrolidine
CID 67974789
(3,3-Difluoro-4-phenylpyrrolidin-1-yl) acetate
CID 67974791
(3-Phenylazetidin-1-yl) 2,2,2-trifluoroacetate
CID 68007007
[4-[[4-(Trifluoromethyl)phenyl]methyl]piperidin-1-yl] acetate
CID 69351748
Bis[3-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-1-yl] oxalate
CID 87287984
[4-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl] 2,2,2-trifluoroacetate
CID 87510173
Bis[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl] oxalate
CID 87539760
[3-[4-(Trifluoromethyl)phenyl]azetidin-1-yl] 2,2,2-trifluoroacetate
CID 88548651

Frequently Asked Questions

What is the IUPAC name of [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate (CID 174942887) is [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate is O=C(ON1CCC(c2ccc(C(F)(C(F)F)C(F)(F)F)cc2)C1)C(F)(F)F.
What is the InChIKey of [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is PACGDMRJTMGFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F9NO2/c16-11(17)13(18,15(22,23)24)10-3-1-8(2-4-10)9-5-6-25(7-9)27-12(26)14(19,20)21/h1-4,9,11H,5-7H2.
What are the key properties of [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate?
[3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 409.25 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(1,1,1,2,3,3-hexafluoropropan-2-yl)phenyl]pyrrolidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 174942887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).