(1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate

C13H21F2NO3 — CID 123564726

IUPAC(1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate
SMILESCC1(OC(=O)CCNC(=O)C(C)(F)F)CCCCC1
InChIInChI=1S/C13H21F2NO3/c1-12(7-4-3-5-8-12)19-10(17)6-9-16-11(18)13(2,14)15/h3-9H2,1-2H3,(H,16,18)
InChIKeySTIJEULEQVWGIH-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.41
Rot. Bonds5

About (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate

(1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate (PubChem CID 123564726) has the molecular formula C13H21F2NO3 and a molecular weight of 277.31 g/mol. Its IUPAC name is (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate.

Molecular Properties

Compound Name(1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate
PubChem CID123564726
Molecular FormulaC13H21F2NO3
Molecular Weight277.31 g/mol
Exact Mass277.15
IUPAC Name(1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate
SMILESCC1(OC(=O)CCNC(=O)C(C)(F)F)CCCCC1
InChIInChI=1S/C13H21F2NO3/c1-12(7-4-3-5-8-12)19-10(17)6-9-16-11(18)13(2,14)15/h3-9H2,1-2H3,(H,16,18)
InChIKeySTIJEULEQVWGIH-UHFFFAOYSA-N
XLogP2.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate?
The IUPAC name of (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate (CID 123564726) is (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate.
What is the SMILES notation for (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate?
The canonical SMILES for (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate is CC1(OC(=O)CCNC(=O)C(C)(F)F)CCCCC1.
What is the InChIKey of (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate?
The InChIKey is STIJEULEQVWGIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F2NO3/c1-12(7-4-3-5-8-12)19-10(17)6-9-16-11(18)13(2,14)15/h3-9H2,1-2H3,(H,16,18).
What are the key properties of (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate?
(1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate has a molecular weight of 277.31 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclohexyl) 3-(2,2-difluoropropanoylamino)propanoate is sourced from PubChem (CID 123564726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).