2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate

C16H21F3N2O3 — CID 95287422

IUPAC2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
SMILESC[C@H](CCNC(=O)CCNC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C16H21F3N2O3/c1-12(13-5-3-2-4-6-13)7-9-20-14(22)8-10-21-15(23)24-11-16(17,18)19/h2-6,12H,7-11H2,1H3,(H,20,22)(H,21,23)/t12-/m1/s1
InChIKeyFGHGXHYCUKOXDO-GFCCVEGCSA-N
MW346.35 g/mol
LogP2.97
Rot. Bonds8

About 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate

2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate (PubChem CID 95287422) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
PubChem CID95287422
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
SMILESC[C@H](CCNC(=O)CCNC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C16H21F3N2O3/c1-12(13-5-3-2-4-6-13)7-9-20-14(22)8-10-21-15(23)24-11-16(17,18)19/h2-6,12H,7-11H2,1H3,(H,20,22)(H,21,23)/t12-/m1/s1
InChIKeyFGHGXHYCUKOXDO-GFCCVEGCSA-N
XLogP2.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate
CID 95581913
6-oxo-6-(3-phenylbutylamino)hexanoic acid
CID 62987507
5-oxo-5-(3-phenylbutylamino)pentanoic acid
CID 62987506
2,2,2-trifluoroethyl N-[3-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
CID 95278651
4-chloro-N-(3-phenylbutyl)butanamide
CID 63308144
2,2,2-trifluoroethyl N-[3-[[(1S)-1-(5-methylthiophen-2-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 94669641
2,2,2-trifluoroethyl N-[3-oxo-3-(2-phenoxyanilino)propyl]carbamate
CID 52730821
3-phenylbutyl N-(2-acetamidoethyl)carbamate
CID 6734518
2,2,2-trifluoroethyl (2S)-2-phenylpropanoate
CID 100921742
2,2,2-trifluoroethyl N-[2-(N-methylanilino)ethyl]carbamate
CID 65173791
2,2,2-trifluoroethyl N-(1-phenylbutyl)carbamate
CID 60705858
N-[2-[[(3S)-3-phenylbutyl]carbamoylamino]ethyl]acetamide
CID 125145755

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate (CID 95287422) is 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate is C[C@H](CCNC(=O)CCNC(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate?
The InChIKey is FGHGXHYCUKOXDO-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-12(13-5-3-2-4-6-13)7-9-20-14(22)8-10-21-15(23)24-11-16(17,18)19/h2-6,12H,7-11H2,1H3,(H,20,22)(H,21,23)/t12-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate?
2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate has a molecular weight of 346.35 g/mol, XLogP of 2.97, 8 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-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate is sourced from PubChem (CID 95287422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).