[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate

C12H12F4N2O2 — CID 175140042

IUPAC[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)OC1CCN(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C12H12F4N2O2/c13-9-5-7(12(14,15)16)1-2-10(9)18-4-3-8(6-18)20-11(17)19/h1-2,5,8H,3-4,6H2,(H2,17,19)
InChIKeyFXRBOLKKASVPNY-UHFFFAOYSA-N
MW292.23 g/mol
LogP2.52
Rot. Bonds2

About [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate

[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate (PubChem CID 175140042) has the molecular formula C12H12F4N2O2 and a molecular weight of 292.23 g/mol. Its IUPAC name is [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate.

Molecular Properties

Compound Name[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
PubChem CID175140042
Molecular FormulaC12H12F4N2O2
Molecular Weight292.23 g/mol
Exact Mass292.08
IUPAC Name[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate
SMILESNC(=O)OC1CCN(c2ccc(C(F)(F)F)cc2F)C1
InChIInChI=1S/C12H12F4N2O2/c13-9-5-7(12(14,15)16)1-2-10(9)18-4-3-8(6-18)20-11(17)19/h1-2,5,8H,3-4,6H2,(H2,17,19)
InChIKeyFXRBOLKKASVPNY-UHFFFAOYSA-N
XLogP2.52
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.23
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-chloro-4-(trifluoromethyl)phenyl]piperidin-3-yl] carbamate
CID 175145028
3-fluoro-4-[(3S)-3-[4-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]benzoic acid
CID 156774681
[1-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl] carbamate
CID 175142260
[(3R)-1-[6-(trifluoromethyl)pyridazin-3-yl]pyrrolidin-3-yl] carbamate
CID 155168175
3-ethyl-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidin-4-amine
CID 107303833
5-(trifluoromethyl)-2-[(3S)-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-1-yl]benzamide
CID 156814447
calcium;2-[1-[2-fluoro-5-(trifluoromethyl)phenyl]pyrrolidin-3-yl]oxyacetic acid;hydride
CID 173039739
[(3R)-1-[2-chloro-4-(trifluoromethoxy)phenyl]piperidin-3-yl] carbamate
CID 175147504
[1-[2-(2,2,2-trifluoroethoxy)-4-pyridinyl]pyrrolidin-3-yl] carbamate
CID 175147723
ethyl 3-fluoro-4-(3-methoxypyrrolidin-1-yl)benzoate
CID 146335739
3-(chloromethyl)-1-[2-fluoro-4-(trifluoromethyl)phenyl]piperidine
CID 107304073
1-(4-tert-butyl-2-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 155764118

Frequently Asked Questions

What is the IUPAC name of [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate?
The IUPAC name of [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate (CID 175140042) is [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate.
What is the SMILES notation for [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate?
The canonical SMILES for [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate is NC(=O)OC1CCN(c2ccc(C(F)(F)F)cc2F)C1.
What is the InChIKey of [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate?
The InChIKey is FXRBOLKKASVPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F4N2O2/c13-9-5-7(12(14,15)16)1-2-10(9)18-4-3-8(6-18)20-11(17)19/h1-2,5,8H,3-4,6H2,(H2,17,19).
What are the key properties of [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate?
[1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate has a molecular weight of 292.23 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl] carbamate is sourced from PubChem (CID 175140042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).