4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

C12H19F3N2O3 — CID 115442935

IUPAC4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-8-2-4-11(5-3-8,9(18)19)6-16-10(20)17-7-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHNTFWTPOXDBKHF-UHFFFAOYSA-N
MW296.29 g/mol
LogP2.13
Rot. Bonds4

About 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid

4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115442935) has the molecular formula C12H19F3N2O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115442935
Molecular FormulaC12H19F3N2O3
Molecular Weight296.29 g/mol
Exact Mass296.13
IUPAC Name4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)NCC(F)(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H19F3N2O3/c1-8-2-4-11(5-3-8,9(18)19)6-16-10(20)17-7-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20)
InChIKeyHNTFWTPOXDBKHF-UHFFFAOYSA-N
XLogP2.13
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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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
4-[[(2,2,2-Trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 54015806
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
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
5,5-Dimethyl-4-[2-(2,2,2-trifluoroethylcarbamoylamino)ethyl]hexanoic acid
CID 64359729
2-[1-[[Methyl(2,2,2-trifluoroethyl)carbamoyl]amino]cyclohexyl]acetic acid
CID 64699881
2-[1-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexyl]acetic acid
CID 64701219
2-[1-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexyl]acetic acid
CID 64701681

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid (CID 115442935) is 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)NCC(F)(F)F)(C(=O)O)CC1.
What is the InChIKey of 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is HNTFWTPOXDBKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O3/c1-8-2-4-11(5-3-8,9(18)19)6-16-10(20)17-7-12(13,14)15/h8H,2-7H2,1H3,(H,18,19)(H2,16,17,20).
What are the key properties of 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid?
4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 296.29 g/mol, XLogP of 2.13, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[(2,2,2-trifluoroethylcarbamoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115442935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).