propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate

C13H22F3NO2 — CID 10923977

IUPACpropan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate
SMILESCC(C)OC(=O)CC(NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-9(2)19-12(18)8-11(13(14,15)16)17-10-6-4-3-5-7-10/h9-11,17H,3-8H2,1-2H3
InChIKeyYRYKIAWGCVSBPG-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.18
Rot. Bonds5

About propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate

propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate (PubChem CID 10923977) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate
PubChem CID10923977
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Namepropan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate
SMILESCC(C)OC(=O)CC(NC1CCCCC1)C(F)(F)F
InChIInChI=1S/C13H22F3NO2/c1-9(2)19-12(18)8-11(13(14,15)16)17-10-6-4-3-5-7-10/h9-11,17H,3-8H2,1-2H3
InChIKeyYRYKIAWGCVSBPG-UHFFFAOYSA-N
XLogP3.18
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate?
The IUPAC name of propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate (CID 10923977) is propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate.
What is the SMILES notation for propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate?
The canonical SMILES for propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate is CC(C)OC(=O)CC(NC1CCCCC1)C(F)(F)F.
What is the InChIKey of propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate?
The InChIKey is YRYKIAWGCVSBPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-9(2)19-12(18)8-11(13(14,15)16)17-10-6-4-3-5-7-10/h9-11,17H,3-8H2,1-2H3.
What are the key properties of propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate?
propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate has a molecular weight of 281.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(cyclohexylamino)-4,4,4-trifluorobutanoate is sourced from PubChem (CID 10923977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).