2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid

C13H21F3N2O3 — CID 79262476

IUPAC2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCC(=O)NC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)9-18(8-12(20)21)7-6-11(19)17-10-4-2-1-3-5-10/h10H,1-9H2,(H,17,19)(H,20,21)
InChIKeyVJWRZBJHFOEYCA-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.77
Rot. Bonds7

About 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid

2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262476) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262476
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESO=C(O)CN(CCC(=O)NC1CCCCC1)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c14-13(15,16)9-18(8-12(20)21)7-6-11(19)17-10-4-2-1-3-5-10/h10H,1-9H2,(H,17,19)(H,20,21)
InChIKeyVJWRZBJHFOEYCA-UHFFFAOYSA-N
XLogP1.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262476) is 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid is O=C(O)CN(CCC(=O)NC1CCCCC1)CC(F)(F)F.
What is the InChIKey of 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is VJWRZBJHFOEYCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c14-13(15,16)9-18(8-12(20)21)7-6-11(19)17-10-4-2-1-3-5-10/h10H,1-9H2,(H,17,19)(H,20,21).
What are the key properties of 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.32 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).