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

C12H19F3N2O3 — CID 115436764

IUPAC1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19F3N2O3/c1-17(8-12(13,14)15)10(20)16-7-11(9(18)19)5-3-2-4-6-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyIMENXFIKPWZKHY-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.23
Rot. Bonds4

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

1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 115436764) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID115436764
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H19F3N2O3/c1-17(8-12(13,14)15)10(20)16-7-11(9(18)19)5-3-2-4-6-11/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyIMENXFIKPWZKHY-UHFFFAOYSA-N
XLogP2.23
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-2-[(methylcarbamoylamino)methyl]decanoic acid
CID 23326911
8-[(4,4-Dimethylcyclohexyl)carbamoylamino]-2-fluorooctanoic acid
CID 44131757
1-[(Hydrazinecarbonylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68891632
2-[1-[(2,2,2-Trifluoroethylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 61659928
2-[1-[[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexyl]acetic acid
CID 61660070
3-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexane-1-carboxylic acid
CID 63042828
2-[1-[(3,3,3-Trifluoropropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63227864
4-[2-(2,2,2-Trifluoroethylcarbamoylamino)ethyl]heptanoic acid
CID 64345950
4-[2-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]ethyl]heptanoic acid
CID 64346541
4-[2-(3,3,3-Trifluoropropylcarbamoylamino)ethyl]heptanoic acid
CID 64347725
2-[1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexyl]acetic acid
CID 64699881
2-[1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclopentyl]acetic acid
CID 64700073

Frequently Asked Questions

What is the IUPAC name of 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 115436764) is 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is CN(CC(F)(F)F)C(=O)NCC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is IMENXFIKPWZKHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-17(8-12(13,14)15)10(20)16-7-11(9(18)19)5-3-2-4-6-11/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115436764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).