4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid

C13H22F3NO2 — CID 63068320

IUPAC4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C13H22F3NO2/c1-3-6-17(8-13(14,15)16)11-7-9(2)4-5-10(11)12(18)19/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyXMOKOWUEVSGRMK-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.15
Rot. Bonds5

About 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid

4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid (PubChem CID 63068320) has the molecular formula C13H22F3NO2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
PubChem CID63068320
Molecular FormulaC13H22F3NO2
Molecular Weight281.32 g/mol
Exact Mass281.16
IUPAC Name4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
SMILESCCCN(CC(F)(F)F)C1CC(C)CCC1C(=O)O
InChIInChI=1S/C13H22F3NO2/c1-3-6-17(8-13(14,15)16)11-7-9(2)4-5-10(11)12(18)19/h9-11H,3-8H2,1-2H3,(H,18,19)
InChIKeyXMOKOWUEVSGRMK-UHFFFAOYSA-N
XLogP3.15
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(dibutylamino)-4-methylcyclohexane-1-carboxylic acid
CID 63067550
2-[propyl(2,2,2-trifluoroethyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948916
2-[butyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 63068922
2-(dipropylamino)cyclopentane-1-carboxylic acid
CID 63067720
2-[butyl(2,2,2-trifluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975228
4-ethyl-2-[ethyl(propyl)amino]cyclohexane-1-carboxylic acid
CID 63066878
2-[2-ethoxyethyl(ethyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 55228468
4-ethyl-2-[methyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid
CID 63067435
2-amino-5-methyl-N-propyl-N-(2,2,2-trifluoroethyl)cyclohexane-1-carboxamide
CID 65453779
2-[cyclopropylmethyl(methyl)amino]-4-methylcyclohexane-1-carboxylic acid
CID 63068292
2-(aminomethyl)-N-propyl-N-(2,2,2-trifluoroethyl)cyclobutan-1-amine
CID 80997965
2-[(3-methylcyclohexyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79257797

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid (CID 63068320) is 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid is CCCN(CC(F)(F)F)C1CC(C)CCC1C(=O)O.
What is the InChIKey of 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is XMOKOWUEVSGRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22F3NO2/c1-3-6-17(8-13(14,15)16)11-7-9(2)4-5-10(11)12(18)19/h9-11H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid?
4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 281.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[propyl(2,2,2-trifluoroethyl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 63068320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).