4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid

C12H22F2N2O3 — CID 113303947

IUPAC4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
SMILESCCCC(CCNC(=O)NCC(F)F)CCC(=O)O
InChIInChI=1S/C12H22F2N2O3/c1-2-3-9(4-5-11(17)18)6-7-15-12(19)16-8-10(13)14/h9-10H,2-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJFQRCAVHOQEUCK-UHFFFAOYSA-N
MW280.31 g/mol
LogP2.22
Rot. Bonds10

About 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid

4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid (PubChem CID 113303947) has the molecular formula C12H22F2N2O3 and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid.

Molecular Properties

Compound Name4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
PubChem CID113303947
Molecular FormulaC12H22F2N2O3
Molecular Weight280.31 g/mol
Exact Mass280.16
IUPAC Name4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid
SMILESCCCC(CCNC(=O)NCC(F)F)CCC(=O)O
InChIInChI=1S/C12H22F2N2O3/c1-2-3-9(4-5-11(17)18)6-7-15-12(19)16-8-10(13)14/h9-10H,2-8H2,1H3,(H,17,18)(H2,15,16,19)
InChIKeyJFQRCAVHOQEUCK-UHFFFAOYSA-N
XLogP2.22
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-[2-(carbamoylamino)ethylcarbamoylamino]ethyl]heptanoic acid
CID 83113037
4-(2,2-difluoroethylcarbamoylamino)butanoic acid
CID 115408056
4-[2-[(1-methylcyclopentyl)carbamoylamino]ethyl]heptanoic acid
CID 64686457
4-[2-(4-methoxybutan-2-ylcarbamoylamino)ethyl]heptanoic acid
CID 64604491
4-[2-[2-(aminomethyl)pentanoylamino]ethyl]heptanoic acid
CID 65228716
4-[2-(but-2-ynoylamino)ethyl]heptanoic acid
CID 107986729
4-[2-[(2-amino-3-carboxypropanoyl)amino]ethyl]heptanoic acid
CID 64894801
4-[2-[(1-aminocyclopropanecarbonyl)amino]ethyl]heptanoic acid
CID 65459094
4-[2-[(2-amino-3,3-dimethylbutanoyl)amino]ethyl]heptanoic acid
CID 77033094
4-[2-(hexa-2,4-dienoylamino)ethyl]heptanoic acid
CID 77033084
4-[2-(3,6-dihydro-2H-pyridine-1-carbonylamino)ethyl]heptanoic acid
CID 114411541
4-[2-[(5-oxopyrrolidin-3-yl)carbamoylamino]ethyl]heptanoic acid
CID 106191609

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid?
The IUPAC name of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid (CID 113303947) is 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid.
What is the SMILES notation for 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid?
The canonical SMILES for 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid is CCCC(CCNC(=O)NCC(F)F)CCC(=O)O.
What is the InChIKey of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid?
The InChIKey is JFQRCAVHOQEUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2O3/c1-2-3-9(4-5-11(17)18)6-7-15-12(19)16-8-10(13)14/h9-10H,2-8H2,1H3,(H,17,18)(H2,15,16,19).
What are the key properties of 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid?
4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid has a molecular weight of 280.31 g/mol, XLogP of 2.22, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoroethylcarbamoylamino)ethyl]heptanoic acid is sourced from PubChem (CID 113303947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).