2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate

C14H16F4N2O3 — CID 95278651

IUPAC2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
SMILESC[C@H](NC(=O)CCNC(=O)OCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C14H16F4N2O3/c1-9(10-2-4-11(15)5-3-10)20-12(21)6-7-19-13(22)23-8-14(16,17)18/h2-5,9H,6-8H2,1H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKeyFGDYJWIUKRINHI-VIFPVBQESA-N
MW336.29 g/mol
LogP2.68
Rot. Bonds6

About 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate (PubChem CID 95278651) has the molecular formula C14H16F4N2O3 and a molecular weight of 336.29 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
PubChem CID95278651
Molecular FormulaC14H16F4N2O3
Molecular Weight336.29 g/mol
Exact Mass336.11
IUPAC Name2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
SMILESC[C@H](NC(=O)CCNC(=O)OCC(F)(F)F)c1ccc(F)cc1
InChIInChI=1S/C14H16F4N2O3/c1-9(10-2-4-11(15)5-3-10)20-12(21)6-7-19-13(22)23-8-14(16,17)18/h2-5,9H,6-8H2,1H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKeyFGDYJWIUKRINHI-VIFPVBQESA-N
XLogP2.68
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.29
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 94669641
3-amino-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 61247716
N-[1-(4-fluorophenyl)ethyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78914722
2,2,2-trifluoroethyl N-[1-(4-chlorophenyl)ethyl]carbamate
CID 65173896
tert-butyl N-[3-oxo-3-[1-[4-(trifluoromethoxy)phenyl]ethylamino]propyl]carbamate
CID 46413620
2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
CID 95287422
4-amino-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 81350119
3-(benzylcarbamoylamino)-N-[(1R)-1-(4-fluorophenyl)ethyl]propanamide
CID 41236910
2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate
CID 95581913
2,2,2-trifluoroethyl N-[(1R)-1-pyridin-4-ylethyl]carbamate
CID 81410693
2,2,2-trifluoroethyl N-[1-(4-ethoxyphenyl)ethyl]carbamate
CID 60705841
2,2,2-trifluoroethyl N-[(1S)-1-(4-sulfamoylphenyl)ethyl]carbamate
CID 94033199

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate (CID 95278651) is 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate is C[C@H](NC(=O)CCNC(=O)OCC(F)(F)F)c1ccc(F)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is FGDYJWIUKRINHI-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16F4N2O3/c1-9(10-2-4-11(15)5-3-10)20-12(21)6-7-19-13(22)23-8-14(16,17)18/h2-5,9H,6-8H2,1H3,(H,19,22)(H,20,21)/t9-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 336.29 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 95278651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).