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

C12H19F3N2O3 — CID 79526150

IUPAC4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-17(7-12(13,14)15)11(20)16-6-8-2-4-9(5-3-8)10(18)19/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyOMAXNFJKHMZHIQ-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.08
Rot. Bonds4

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

4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 79526150) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID79526150
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)(F)F)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-17(7-12(13,14)15)11(20)16-6-8-2-4-9(5-3-8)10(18)19/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19)
InChIKeyOMAXNFJKHMZHIQ-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

2-[4-(Dimethylcarbamoylamino)cyclohexyl]acetic acid
CID 118034860
(1r,4r)-4-[(Trifluoroacetamido)methyl]cyclohexane-1-carboxylic acid
CID 14788219
4-[(Hydrazinecarbonylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 21899868
4-[[(2,2,2-Trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 54015806
4-[(Methylaminocarbamoylamino)methyl]cyclohexane-1-carboxylic acid;2,2,2-trifluoroacetate
CID 91073991
4-Methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16784083
3-[1-(2,2,2-Trifluoroethylcarbamoyl)piperidin-4-yl]propanoic acid
CID 55049325
3-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55146543
4-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175145
3-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175732
2-Cyclohexyl-2-(2,2,2-trifluoroethylcarbamoylamino)acetic acid
CID 61183620
4-Ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61183971

Frequently Asked Questions

What is the IUPAC name of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 79526150) is 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is CN(CC(F)(F)F)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is OMAXNFJKHMZHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-17(7-12(13,14)15)11(20)16-6-8-2-4-9(5-3-8)10(18)19/h8-9H,2-7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[methyl(2,2,2-trifluoroethyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79526150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).