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

C12H20F2N2O3 — CID 104963969

IUPAC4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)F)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-16(7-10(13)14)12(19)15-6-8-2-4-9(5-3-8)11(17)18/h8-10H,2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyVEUHSVWIDSVMQK-UHFFFAOYSA-N
MW278.30 g/mol
LogP1.78
Rot. Bonds5

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

4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 104963969) has the molecular formula C12H20F2N2O3 and a molecular weight of 278.30 g/mol. Its IUPAC name is 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID104963969
Molecular FormulaC12H20F2N2O3
Molecular Weight278.30 g/mol
Exact Mass278.14
IUPAC Name4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESCN(CC(F)F)C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H20F2N2O3/c1-16(7-10(13)14)12(19)15-6-8-2-4-9(5-3-8)11(17)18/h8-10H,2-7H2,1H3,(H,15,19)(H,17,18)
InChIKeyVEUHSVWIDSVMQK-UHFFFAOYSA-N
XLogP1.78
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 104963969) is 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is CN(CC(F)F)C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VEUHSVWIDSVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2O3/c1-16(7-10(13)14)12(19)15-6-8-2-4-9(5-3-8)11(17)18/h8-10H,2-7H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 278.30 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2,2-difluoroethyl(methyl)carbamoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 104963969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).