2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid

C13H20F3NO3 — CID 63225998

IUPAC2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCC(F)(F)F)CCCCC1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)6-7-17-10(18)8-12(9-11(19)20)4-2-1-3-5-12/h1-9H2,(H,17,18)(H,19,20)
InChIKeyRRMCWYILOIKHAW-UHFFFAOYSA-N
MW295.30 g/mol
LogP2.87
Rot. Bonds6

About 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid

2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid (PubChem CID 63225998) has the molecular formula C13H20F3NO3 and a molecular weight of 295.30 g/mol. Its IUPAC name is 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid
PubChem CID63225998
Molecular FormulaC13H20F3NO3
Molecular Weight295.30 g/mol
Exact Mass295.14
IUPAC Name2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid
SMILESO=C(O)CC1(CC(=O)NCCC(F)(F)F)CCCCC1
InChIInChI=1S/C13H20F3NO3/c14-13(15,16)6-7-17-10(18)8-12(9-11(19)20)4-2-1-3-5-12/h1-9H2,(H,17,18)(H,19,20)
InChIKeyRRMCWYILOIKHAW-UHFFFAOYSA-N
XLogP2.87
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(Cyclohexylamino)-2-oxoethyl]cyclopentaneacetic acid
CID 4387865
2-[1-[2-(Cyclohexylmethylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 45267202
2-[1-[(4,4,4-trifluorobutylamino)methyl]cyclohexyl]acetic Acid
CID 9858154
2-[1-[(3,3,3-trifluoropropylamino)methyl]cyclohexyl]acetic Acid
CID 9921517
8-[(3-Fluorocyclohexanecarbonyl)amino]octanoic acid
CID 122129378
8-[(2-Fluorocyclohexanecarbonyl)amino]octanoic acid
CID 140545752
8-[(4-Fluorocyclohexanecarbonyl)amino]octanoic acid
CID 145814235
8-[(2,3,4,5,6-Pentafluorocyclohexanecarbonyl)amino]octanoic acid
CID 145814272
2-[1-[2-(5-Aminopentylamino)-2-oxoethyl]cyclopentyl]acetic acid
CID 134863040
2-[1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclohexyl]acetic acid
CID 43235051
1-[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl]cyclohexane-1-carboxylic acid
CID 43529730
2-[1-[2-Oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclopentyl]acetic acid
CID 55175329

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid (CID 63225998) is 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid is O=C(O)CC1(CC(=O)NCCC(F)(F)F)CCCCC1.
What is the InChIKey of 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid?
The InChIKey is RRMCWYILOIKHAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO3/c14-13(15,16)6-7-17-10(18)8-12(9-11(19)20)4-2-1-3-5-12/h1-9H2,(H,17,18)(H,19,20).
What are the key properties of 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid?
2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid has a molecular weight of 295.30 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-oxo-2-(3,3,3-trifluoropropylamino)ethyl]cyclohexyl]acetic acid is sourced from PubChem (CID 63225998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).