methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate

C11H18F3NO2S — CID 107777383

IUPACmethyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(C(C)N)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2S/c1-7(15)9(11(12,13)14)18-6-10(3-4-10)5-8(16)17-2/h7,9H,3-6,15H2,1-2H3
InChIKeyVBFGKGBLSOJADJ-UHFFFAOYSA-N
MW285.33 g/mol
LogP2.34
Rot. Bonds6

About methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate

methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate (PubChem CID 107777383) has the molecular formula C11H18F3NO2S and a molecular weight of 285.33 g/mol. Its IUPAC name is methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate
PubChem CID107777383
Molecular FormulaC11H18F3NO2S
Molecular Weight285.33 g/mol
Exact Mass285.10
IUPAC Namemethyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate
SMILESCOC(=O)CC1(CSC(C(C)N)C(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO2S/c1-7(15)9(11(12,13)14)18-6-10(3-4-10)5-8(16)17-2/h7,9H,3-6,15H2,1-2H3
InChIKeyVBFGKGBLSOJADJ-UHFFFAOYSA-N
XLogP2.34
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The IUPAC name of methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate (CID 107777383) is methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate.
What is the SMILES notation for methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The canonical SMILES for methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate is COC(=O)CC1(CSC(C(C)N)C(F)(F)F)CC1.
What is the InChIKey of methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
The InChIKey is VBFGKGBLSOJADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO2S/c1-7(15)9(11(12,13)14)18-6-10(3-4-10)5-8(16)17-2/h7,9H,3-6,15H2,1-2H3.
What are the key properties of methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate?
methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate has a molecular weight of 285.33 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[(3-amino-1,1,1-trifluorobutan-2-yl)sulfanylmethyl]cyclopropyl]acetate is sourced from PubChem (CID 107777383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).