1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

C12H20F2N2O3 — CID 113310629

IUPAC1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)NCC(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-8-2-4-12(5-3-8,10(17)18)7-16-11(19)15-6-9(13)14/h8-9H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMTKLNGXBHLIPAW-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.83
Rot. Bonds5

About 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid

1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (PubChem CID 113310629) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
PubChem CID113310629
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid
SMILESCC1CCC(CNC(=O)NCC(F)F)(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-8-2-4-12(5-3-8,10(17)18)7-16-11(19)15-6-9(13)14/h8-9H,2-7H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyMTKLNGXBHLIPAW-UHFFFAOYSA-N
XLogP1.83
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.83
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
8-[(4,4-Dimethylcyclohexyl)carbamoylamino]-2-fluorooctanoic acid
CID 44131757
4-[[(2,2,2-Trifluoroacetyl)carbamoylamino]methyl]cyclohexane-1-carboxylic acid
CID 54015806
4-Methyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 16784083
4-Ethyl-1-(2,2,2-trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 61183971
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
4-Ethyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63227640
4-Methyl-1-(3,3,3-trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 63227641
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

Frequently Asked Questions

What is the IUPAC name of 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid (CID 113310629) is 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is CC1CCC(CNC(=O)NCC(F)F)(C(=O)O)CC1.
What is the InChIKey of 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
The InChIKey is MTKLNGXBHLIPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-8-2-4-12(5-3-8,10(17)18)7-16-11(19)15-6-9(13)14/h8-9H,2-7H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid?
1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,2-difluoroethylcarbamoylamino)methyl]-4-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 113310629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).