4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

C10H16F2N2O3 — CID 115408060

IUPAC4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCC(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C10H16F2N2O3/c11-8(12)5-13-10(17)14-7-3-1-6(2-4-7)9(15)16/h6-8H,1-5H2,(H,15,16)(H2,13,14,17)
InChIKeyXPWCAYVEWSXOLB-UHFFFAOYSA-N
MW250.24 g/mol
LogP1.19
Rot. Bonds4

About 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid

4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (PubChem CID 115408060) has the molecular formula C10H16F2N2O3 and a molecular weight of 250.24 g/mol. Its IUPAC name is 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
PubChem CID115408060
Molecular FormulaC10H16F2N2O3
Molecular Weight250.24 g/mol
Exact Mass250.11
IUPAC Name4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
SMILESO=C(NCC(F)F)NC1CCC(C(=O)O)CC1
InChIInChI=1S/C10H16F2N2O3/c11-8(12)5-13-10(17)14-7-3-1-6(2-4-7)9(15)16/h6-8H,1-5H2,(H,15,16)(H2,13,14,17)
InChIKeyXPWCAYVEWSXOLB-UHFFFAOYSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.24
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

cis-4-(3-(2-Fluoroethyl)-3-nitrosoureido)cyclohexanecarboxylic acid
CID 99455
4-(Carbamoylamino)cyclohexane-1-carboxylic acid
CID 45792187
4-(2-Fluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 312741
4-(Dimethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68529946
4-(Ethylcarbamoylamino)cyclohexane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 68961561
trans-(1S,4S)-3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 122672811
trans-4-((Tert-butoxycarbonyl)amino)-3,3-difluorocyclohexane-1-carboxylic acid
CID 122672812
4-((tert-Butoxycarbonyl)amino)-3,3-difluorocyclohexane-1-carboxylic acid
CID 122672815
4-[(2-Fluoropyrrolidine-1-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 141053657
4-(Trifluoroacetamido)cyclohexane-1-carboxylic acid
CID 14788218
3-(2,2,2-Trifluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55146543
4-(3,3,3-Trifluoropropylcarbamoylamino)cyclohexane-1-carboxylic acid
CID 55175145

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid (CID 115408060) is 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is O=C(NCC(F)F)NC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
The InChIKey is XPWCAYVEWSXOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16F2N2O3/c11-8(12)5-13-10(17)14-7-3-1-6(2-4-7)9(15)16/h6-8H,1-5H2,(H,15,16)(H2,13,14,17).
What are the key properties of 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid?
4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid has a molecular weight of 250.24 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethylcarbamoylamino)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115408060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).