2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid

C8H11F2NO3 — CID 127878689

IUPAC2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C8H11F2NO3/c9-8(10)3-1-5(2-4-8)11-6(12)7(13)14/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyWXTFALKECQNPEB-UHFFFAOYSA-N
MW207.18 g/mol
LogP0.77
Rot. Bonds1

About 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid

2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid (PubChem CID 127878689) has the molecular formula C8H11F2NO3 and a molecular weight of 207.18 g/mol. Its IUPAC name is 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid
PubChem CID127878689
Molecular FormulaC8H11F2NO3
Molecular Weight207.18 g/mol
Exact Mass207.07
IUPAC Name2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid
SMILESO=C(O)C(=O)NC1CCC(F)(F)CC1
InChIInChI=1S/C8H11F2NO3/c9-8(10)3-1-5(2-4-8)11-6(12)7(13)14/h5H,1-4H2,(H,11,12)(H,13,14)
InChIKeyWXTFALKECQNPEB-UHFFFAOYSA-N
XLogP0.77
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(Cyclohexylamino)(oxo)acetic acid
CID 6994051
2-(Cyclohexylamino)acetic acid;2,2,2-trifluoroacetic acid
CID 22111907
2-[(4,4-Difluorocyclohexyl)amino]acetic acid
CID 66660213
N-cyclohexyl-2,2-difluoro-2-hydroxyacetamide
CID 89326793
2-[2-(4,4-Difluorocyclohexyl)ethylamino]-2-oxo-acetic acid
CID 156234767
{[(4,4-Difluorocyclohexyl)methyl]carbamoyl}formic acid
CID 156234780
2-[(3,3-Difluorocyclohexyl)methylamino]-2-oxoacetic acid
CID 156234785
Ethyl 2-((4,4-difluorocyclohexyl)amino)-2-oxoacetate
CID 164512562
2-(Cyclohexylamino)-2,2-difluoroacetic acid
CID 166958661
Potassium 2-(cyclohexylamino)-2-oxoacetate
CID 154723571
2-[[3-(Cyclohexylamino)-3-oxopropyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79262476
2-[[2-(Cyclohexylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79266489

Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid (CID 127878689) is 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid is O=C(O)C(=O)NC1CCC(F)(F)CC1.
What is the InChIKey of 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid?
The InChIKey is WXTFALKECQNPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F2NO3/c9-8(10)3-1-5(2-4-8)11-6(12)7(13)14/h5H,1-4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid?
2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid has a molecular weight of 207.18 g/mol, XLogP of 0.77, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluorocyclohexyl)amino]-2-oxoacetic acid is sourced from PubChem (CID 127878689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).